% This file was created with JabRef 2.10.
% Encoding: ASCII


@String { acp     = {Adv. Chem. Phys.} }
@String { acr     = {Acc. Chem. Res.} }
@String { angew   = {Angew. Chem. Int. Ed.} }
@String { ap      = {Ann. Phys.} }
@String { aqc     = {Adv. Quantum Chem.} }
@String { cccc    = {Collect. Czech. Chem. Commun.} }
@String { cej     = {Chem. Eur. J.} }
@String { chp     = {Chem. Phys.} }
@String { cj      = {Comput. J.} }
@String { cjp     = {Can. J. Phys.} }
@String { cms     = {Comput. Mater. Sci.} }
@String { cpc     = {ChemPhysChem} }
@String { cpl     = {Chem. Phys. Letters} }
@String { cr      = {Chem. Rev.} }
@String { farad   = {J. Chem. Soc. Faraday Trans.} }
@String { ijc     = {Isr. J. Chem.} }
@String { ijqc    = {Int. J. Quantum Chem.} }
@String { ijqcs   = {Int. J. Quantum Chem.: Quantum Chem, Symp.} }
@String { jacs    = {J. Am. Chem. Soc.} }
@String { jbic    = {J. Biol. Inorg. Chem.} }
@String { jcc     = {J. Comput. Chem.} }
@String { jcp     = {J. Chem. Phys.} }
@String { jctc    = {J. Chem. Theory Comput.} }
@String { jima    = {J. Inst. Math. Appl.} }
@String { jmbiol  = {J. Mol. Biol.} }
@String { jmc     = {J. Math. Chem.} }
@String { jmstruc = {J. Mol. Struct.} }
@String { jpb     = {J. Phys. B: At. Mol. Phys.} }
@String { jpb2    = {J. Phys. B: At. Mol. Opt. Phys.} }
@String { jpc     = {J. Phys. Chem.} }
@String { jpca    = {J. Phys. Chem. A} }
@String { jpcb    = {J. Phys. Chem. B} }
@String { jpcl    = {J. Phys. Chem. Lett.} }
@String { jpcs    = {J. Phys. C: Solid State Phys.} }
@String { man     = {(Manuscript)} }
@String { mc      = {Math. Comput.} }
@String { mp      = {Mol. Phys.} }
@String { mprog   = {Math. Program.} }
@String { om      = {Organometallics} }
@String { pac     = {Pure \& Appl. Chem.} }
@String { pccp    = {Phys. Chem. Chem. Phys.} }
@String { pcps    = {Progr. Colloid Polym. Sci.} }
@String { phr     = {Phys. Rev.} }
@String { phra    = {Phys. Rev. A} }
@String { phrb    = {Phys. Rev. B} }
@String { phrl    = {Phys. Rev. Letters} }
@String { prsla   = {Proc. Roy. Soc. Lond. A} }
@String { ps      = {Physica Scripta} }
@String { rmp     = {Rev. Mod. Phys.} }
@String { sirev   = {SIAM Rev.} }
@String { sub     = {(Submitted)} }
@String { tca     = {Theor. Chim. Acta} }
@String { tcac    = {Theor. Chem. Acc.} }
@String { theo    = {J. Mol. Struct. Theochem} }

@Article{Buckingham:67,
  Title                    = {Permanent and Induced Molecular Moments and Long-Range Intermolecular Forces},
  Author                   = {A. D. Buckingham},
  Journal                  = acp,
  Pages                    = {107-142},
  Volume                   = {12},
  Year                     = {1967},

  Doi                      = {10.1002/9780470143582.ch2}
}

@Article{ZT4,
  Title                    = {Density Functionals with Broad Applicability in Chemistry},
  Author                   = {Yan Zhao and Donald G. Truhlar},
  Journal                  = acr,
  Pages                    = {157-167},
  Volume                   = {41},
  Year                     = {2008},

  Doi                      = {10.1021/ar700111a}
}

@Article{Chibotaru:1,
  Title                    = {The Origin of Nonmagnetic {K}ramers Doublets in the Ground State of Dysprosium Triangles: {E}vidence for a Toroidal Magnetic Moment},
  Author                   = {Liviu F. Chibotaru and Liviu Ungur and Alessandro Soncini},
  Journal                  = angew,
  Pages                    = {4126-4129},
  Volume                   = {47},
  Year                     = {2008},

  Doi                      = {10.1002/anie.200800283}
}

@Article{Douglas:74,
  Title                    = {Quantum electrodynamical corrections to the fine structure of helium},
  Author                   = {Marvin Douglas and Norman M. Kroll},
  Journal                  = ap,
  Pages                    = {89-155},
  Volume                   = {82},
  Year                     = {1974},

  Doi                      = {10.1016/0003-4916(74)90333-9}
}

@Article{Huzinaga:73,
  Title                    = {Projection Operators in {H}artree--{F}ock Theory},
  Author                   = {Sigeru Huzinaga and Dennis McWilliams and Antonio A. Cantu},
  Journal                  = aqc,
  Pages                    = {187-220},
  Volume                   = {7},
  Year                     = {1973},

  Doi                      = {10.1016/S0065-3276(08)60562-6}
}

@Article{casvb3,
  Title                    = {Modern {VB} representations of {CASSCF} wave functions and the fully-variational optimization of modern {VB} wave functions using the {CASVB} strategy},
  Author                   = {David L. Cooper and Thorstein Thorsteinsson and Joseph Gerratt},
  Journal                  = aqc,
  Pages                    = {51-67},
  Volume                   = {32},
  Year                     = {1998},

  Doi                      = {10.1016/S0065-3276(08)60406-2}
}

@Article{Roos:03h,
  Title                    = {On the Effects of Spin--Orbit Coupling on Molecular Properties: {D}ipole Moment and Polarizability of PbO and Spectroscopic Constants for the Ground and Excited States},
  Author                   = {Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist},
  Journal                  = aqc,
  Pages                    = {37-49},
  Volume                   = {47},
  Year                     = {2004},

  Doi                      = {10.1016/S0065-3276(04)47003-8}
}

@Article{polI,
  Title                    = {Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties},
  Author                   = {Andrzej J. Sadlej},
  Journal                  = cccc,
  Pages                    = {1995-2016},
  Volume                   = {53},
  Year                     = {1988},

  Doi                      = {10.1135/cccc19881995}
}

@Article{Serrano:97a,
  Title                    = {A Theoretical Study of the Indigoid Dyes and Their Chromophore},
  Author                   = {Luis Serrano-Andr{\'e}s and Bj{\"o}rn O. Roos},
  Journal                  = cej,
  Pages                    = {717-725},
  Volume                   = {3},
  Year                     = {1997},

  Doi                      = {10.1002/chem.19970030511}
}

@Article{caspek1,
  Title                    = {A complete active space {SCF} method ({CASSCF}) using a density matrix formulated super-{CI} approach},
  Author                   = {Bj{\"o}rn O. Roos and Peter R. Taylor and Per E. M. Siegbahn},
  Journal                  = chp,
  Pages                    = {157-173},
  Volume                   = {48},
  Year                     = {1980},

  Doi                      = {10.1016/0301-0104(80)80045-0}
}

@Article{casvb8,
  Title                    = {Spin correlation in $\pi$-electron systems from spin-coupled wavefunctions. {I}. {T}heory and first applications},
  Author                   = {Guido Raos and Joseph Gerratt and David L. Cooper and Mario Raimondi},
  Journal                  = chp,
  Pages                    = {233-250},
  Volume                   = {186},
  Year                     = {1994},

  Doi                      = {10.1016/0301-0104(94)00177-4}
}

@Article{casvb9,
  Title                    = {Spin correlation in $\pi$-electron systems from spin-coupled wavefunctions. {II}. {F}urther applications},
  Author                   = {Guido Raos and Joseph Gerratt and David L. Cooper and Mario Raimondi},
  Journal                  = chp,
  Pages                    = {251-273},
  Volume                   = {186},
  Year                     = {1994},

  Doi                      = {10.1016/0301-0104(94)00178-2}
}

@Article{Rubio:94,
  Title                    = {A theoretical study of the electronic spectrum of naphthalene},
  Author                   = {Mercedes Rubio and Manuela Merch{\'a}n and Enrique Ort{\'\i} and Bj{\"o}rn O. Roos},
  Journal                  = chp,
  Pages                    = {395-409},
  Volume                   = {179},
  Year                     = {1994},

  Doi                      = {10.1016/0301-0104(94)87016-0}
}

@Article{Wittborn:95,
  Title                    = {New relativistic effective core potentials for heavy elements},
  Author                   = {Christina Wittborn and Ulf Wahlgren},
  Journal                  = chp,
  Pages                    = {357-362},
  Volume                   = {201},
  Year                     = {1995},

  Doi                      = {10.1016/0301-0104(95)00265-0}
}

@Article{BFGS2,
  Title                    = {A new approach to variable metric algorithms},
  Author                   = {R. Fletcher},
  Journal                  = cj,
  Pages                    = {317-322},
  Volume                   = {13},
  Year                     = {1970},

  Doi                      = {10.1093/comjnl/13.3.317}
}

@Article{Vosko:80,
  Title                    = {Accurate spin-dependent electron liquid correlation energies for local spin density calculations: {A} critical analysis},
  Author                   = {S. H. Vosko and L. Wilk and M. Nusair},
  Journal                  = cjp,
  Pages                    = {1200-1211},
  Volume                   = {58},
  Year                     = {1980},

  Doi                      = {10.1139/p80-159}
}

@Article{Karlstroem:03a,
  Title                    = {{MOLCAS}: a program package for computational chemistry},
  Author                   = {Gunnar Karlstr{\"o}m and Roland Lindh and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Ulf Ryde and Valera Veryazov and Per-Olof Widmark and Maurizio Cossi and Bernd Schimmelpfennig and Pavel Neogr{\'a}dy and Luis Seijo},
  Journal                  = cms,
  Pages                    = {222-239},
  Volume                   = {28},
  Year                     = {2003},

  Doi                      = {10.1016/S0927-0256(03)00109-5}
}

@Article{EPRG:2008,
  Title                    = {Calculation of {EPR} $g$ Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory ({CASPT2})},
  Author                   = {Steven Vancoillie and Per-{\AA}ke Malmqvist and Kristine Pierloot},
  Journal                  = cpc,
  Pages                    = {1803-1815},
  Volume                   = {8},
  Year                     = {2007},

  Doi                      = {10.1002/cphc.200700128}
}

@Article{Kahn:68,
  Title                    = {A direct test of the validity of the use of pseudopotentials in molecules},
  Author                   = {L. R. Kahn and Goddard, III, W. A.},
  Journal                  = cpl,
  Pages                    = {667-670},
  Volume                   = {2},
  Year                     = {1968},

  Doi                      = {10.1016/0009-2614(63)80049-4}
}

@Article{Roos:72,
  Title                    = {A new method for large-scale {Cl} calculations},
  Author                   = {B. Roos},
  Journal                  = cpl,
  Pages                    = {153-159},
  Volume                   = {15},
  Year                     = {1972},

  Doi                      = {10.1016/0009-2614(72)80140-4}
}

@Article{casvb12,
  Title                    = {Population analyses of valence-bond wavefunctions and BeH$_2$},
  Author                   = {G. A. Gallup and J. M. Norbeck},
  Journal                  = cpl,
  Pages                    = {495-500},
  Volume                   = {21},
  Year                     = {1973},

  Doi                      = {10.1016/0009-2614(73)80292-1}
}

@Article{Halgren:77,
  Title                    = {The synchronous-transit method for determining reaction pathways and locating molecular transition states},
  Author                   = {Thomas A. Halgren and William N. Lipscomb},
  Journal                  = cpl,
  Pages                    = {225-232},
  Volume                   = {50},
  Year                     = {1977},

  Doi                      = {10.1016/0009-2614(77)80574-5}
}

@Article{Karlstroem_SCFdyndumping,
  Title                    = {Dynamical damping based on energy minimization for use ab initio molecular orbital {SCF} calculations},
  Author                   = {Gunnar Karlstr{\"o}m},
  Journal                  = cpl,
  Pages                    = {348-350},
  Volume                   = {67},
  Year                     = {1979},

  Doi                      = {10.1016/0009-2614(79)85175-1}
}

@Article{diis1,
  Title                    = {Convergence acceleration of iterative sequences. {T}he case of {SCF} iteration},
  Author                   = {P{\'e}ter Pulay},
  Journal                  = cpl,
  Pages                    = {393-398},
  Volume                   = {73},
  Year                     = {1980},

  Doi                      = {10.1016/0009-2614(80)80396-4}
}

@Article{ECP:1,
  Title                    = {A proper account of core-polarization with pseudopotentials: {S}ingle valence-electron alkali compounds},
  Author                   = {Patricio Fuentealba and Heinzwerner Preuss and Hermann Stoll and Von Szentp{\'a}ly, L{\'a}szl{\'o}},
  Journal                  = cpl,
  Pages                    = {418-422},
  Volume                   = {89},
  Year                     = {1982},

  Doi                      = {10.1016/0009-2614(82)80012-2}
}

@Article{ECP:9,
  Title                    = {Pseudopotential calculations on Rb$_2^+$, Cs$_2^+$, RbH$^+$, CsH$^+$ and the mixed alkali dimer ions},
  Author                   = {Von Szentp{\'a}ly, L{\'a}szl{\'o} and Patricio Fuentealba and Heinzwerner Preuss and Hermann Stoll},
  Journal                  = cpl,
  Pages                    = {555-559},
  Volume                   = {93},
  Year                     = {1982},

  Doi                      = {10.1016/0009-2614(82)83728-7}
}

@Article{Blom:82,
  Title                    = {Microwave spectrum, rotational constants and dipole moment of s-\emph{cis} acrolein},
  Author                   = {C. E. Blom and A. Bauder},
  Journal                  = cpl,
  Pages                    = {55-58},
  Volume                   = {88},
  Year                     = {1982},

  Doi                      = {10.1016/0009-2614(82)80069-9}
}

@Article{Gdanitz:88,
  Title                    = {The averaged coupled-pair functional ({ACPF}): {A} size-extensive modification of {MR} {CI(SD)}},
  Author                   = {Robert J. Gdanitz and Reinhart Ahlrichs},
  Journal                  = cpl,
  Pages                    = {413-420},
  Volume                   = {143},
  Year                     = {1988},

  Doi                      = {10.1016/0009-2614(88)87388-3}
}

@Article{Malmqvist:89,
  Title                    = {The {CASSCF} state interaction method},
  Author                   = {Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {189-194},
  Volume                   = {155},
  Year                     = {1989},

  Doi                      = {10.1016/0009-2614(89)85347-3}
}

@Article{Miehlich:89,
  Title                    = {Results obtained with the correlation energy density functionals of {B}ecke and {L}ee, {Y}ang and {P}arr},
  Author                   = {Burkhard Miehlich and Andreas Savin and Hermann Stoll and Heinzwerner Preuss},
  Journal                  = cpl,
  Pages                    = {200-206},
  Volume                   = {157},
  Year                     = {1989},

  Doi                      = {10.1016/0009-2614(89)87234-3}
}

@Article{t3_ragh,
  Title                    = {A fifth-order perturbation comparison of electron correlation theories},
  Author                   = {Krishnan Raghavachari and Gary W. Trucks and John A. Pople and Martin Head-Gordon},
  Journal                  = cpl,
  Pages                    = {479-483},
  Volume                   = {157},
  Year                     = {1989},

  Doi                      = {10.1016/S0009-2614(89)87395-6}
}

@Article{polVII,
  Title                    = {Mutual dependence of relativistic and electron correlation contributions to molecular properties: {T}he dipole moment of AgH},
  Author                   = {Andrzej J. Sadlej and Miroslav Urban},
  Journal                  = cpl,
  Pages                    = {293-302},
  Volume                   = {176},
  Year                     = {1991},

  Doi                      = {10.1016/0009-2614(91)90033-6}
}

@Article{Andersson:92c,
  Title                    = {Excitation energies in the nickel atom studied with the complete active space {SCF} method and second-order perturbation theory},
  Author                   = {Kerstin Andersson and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {507-514},
  Volume                   = {191},
  Year                     = {1992},

  Doi                      = {10.1016/0009-2614(92)85581-T}
}

@Article{Serrano:93d,
  Title                    = {A theoretical study of the electronic spectrum of thiophene},
  Author                   = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Markus F{\"u}lscher and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {125-134},
  Volume                   = {211},
  Year                     = {1993},

  Doi                      = {10.1016/0009-2614(93)80061-S}
}

@Article{Pierloot:93b,
  Title                    = {3p--3d intershell correlation effects in transition metal ions},
  Author                   = {Kristine Pierloot and Eftimios Tsokos and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {583-590},
  Volume                   = {214},
  Year                     = {1993},

  Doi                      = {10.1016/0009-2614(93)85687-J}
}

@Article{Merchan:94b,
  Title                    = {Theoretical determination of the electronic spectrum of free base porphin},
  Author                   = {Manuela Merch{\'a}n and Enrique Ort{\'\i} and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {27-37},
  Volume                   = {226},
  Year                     = {1994},

  Doi                      = {10.1016/0009-2614(94)00681-4}
}

@Article{Fuelscher:95b,
  Title                    = {Excited states in polyene radical cations. {A}n ab initio theoretical study},
  Author                   = {M. P. F{\"u}lscher and S. Matzinger and T. Bally},
  Journal                  = cpl,
  Pages                    = {167-176},
  Volume                   = {236},
  Year                     = {1995},

  Doi                      = {10.1016/0009-2614(95)00208-L}
}

@Article{Roos:95b,
  Title                    = {Multiconfigurational perturbation theory with level shift --- the Cr$_2$ potential revisited},
  Author                   = {Bj{\"o}rn O. Roos and Kerstin Andersson},
  Journal                  = cpl,
  Pages                    = {215-223},
  Volume                   = {245},
  Year                     = {1995},

  Doi                      = {10.1016/0009-2614(95)01010-7}
}

@Article{HMF,
  Title                    = {On the use of a {H}essian model function in molecular geometry optimizations},
  Author                   = {Roland Lindh and Anders Bernhardsson and Gunnar Karlstr{\"o}m and Per-{\AA}ke Malmqvist},
  Journal                  = cpl,
  Pages                    = {423-428},
  Volume                   = {241},
  Year                     = {1995},

  Doi                      = {10.1016/0009-2614(95)00646-L}
}

@Article{Bernhardsson:96a,
  Title                    = {Direct self-consistent reaction field with {P}auli repulsion: {S}olvation effects on methylene peroxide},
  Author                   = {Anders Bernhardsson and Roland Lindh and Gunnar Karlstr{\"o}m and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {141-149},
  Volume                   = {251},
  Year                     = {1996},

  Doi                      = {10.1016/0009-2614(96)00127-3}
}

@Article{Hess:96,
  Title                    = {A mean-field spin-orbit method applicable to correlated wavefunctions},
  Author                   = {Bernd A. He{\ss} and Christel M. Marian and Ulf Wahlgren and Odd Gropen},
  Journal                  = cpl,
  Pages                    = {365-371},
  Volume                   = {251},
  Year                     = {1996},

  Doi                      = {10.1016/0009-2614(96)00119-4}
}

@Article{Merchan:96c,
  Title                    = {A theoretical study of the dissociation energy of Ni$_2^+$. {A} case of broken symmetry},
  Author                   = {Manuela Merch{\'a}n and Rosendo Pou-Am{\'e}rigo and Bj{\"o}rn O. Roos},
  Journal                  = cpl,
  Pages                    = {405-414},
  Volume                   = {252},
  Year                     = {1996},

  Doi                      = {10.1016/0009-2614(96)00105-4}
}

@Article{Forsberg:96,
  Title                    = {Multiconfiguration perturbation theory with imaginary level shift},
  Author                   = {Niclas Forsberg and Per-{\AA}ke Malmqvist},
  Journal                  = cpl,
  Pages                    = {196-204},
  Volume                   = {274},
  Year                     = {1997},

  Doi                      = {10.1016/S0009-2614(97)00669-6}
}

@Article{Finley:98b,
  Title                    = {The multi-state {CASPT2} method},
  Author                   = {James Finley and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s},
  Journal                  = cpl,
  Pages                    = {299-306},
  Volume                   = {288},
  Year                     = {1998},

  Doi                      = {10.1016/S0009-2614(98)00252-8}
}

@Article{Skylaris:98,
  Title                    = {An efficient method for calculating effective core potential integrals which involve projection operators},
  Author                   = {Chris-Kriton Skylaris and Laura Gagliardi and Nicholas C. Handy and Andrew G. Ioannou and Steven Spencer and Andrew Willetts and Adrian M. Simper},
  Journal                  = cpl,
  Pages                    = {445-451},
  Volume                   = {296},
  Year                     = {1998},

  Doi                      = {10.1016/S0009-2614(98)01077-X}
}

@Article{Lindh:97,
  Title                    = {Force-constant weighted redundant coordinates in molecular geometry optimizations},
  Author                   = {Roland Lindh and Anders Bernhardsson and Martin Sch{\"u}tz},
  Journal                  = cpl,
  Pages                    = {567-575},
  Volume                   = {303},
  Year                     = {1999},

  Doi                      = {10.1016/S0009-2614(99)00247-X}
}

@Article{O3LYP,
  Title                    = {Assessment of a new local exchange functional {OPTX}},
  Author                   = {Wee-Meng Hoe and Aaron J. Cohen and Nicholas C. Handy},
  Journal                  = cpl,
  Pages                    = {319-328},
  Volume                   = {341},
  Year                     = {2001},

  Doi                      = {10.1016/S0009-2614(01)00581-4}
}

@Article{Malmqvist:02a,
  Title                    = {The restricted active space ({RAS}) state interaction approach with spin--orbit coupling},
  Author                   = {Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Bernd Schimmelpfennig},
  Journal                  = cpl,
  Pages                    = {230-240},
  Volume                   = {357},
  Year                     = {2002},

  Doi                      = {10.1016/S0009-2614(02)00498-0}
}

@Article{YBWang:1,
  Title                    = {Hole--particle correspondence in {CI} calculations},
  Author                   = {Yubin Wang and Gaohong Zhai and Binbin Suo and Zhengting Gan and Zhenyi Wen},
  Journal                  = cpl,
  Pages                    = {134-140},
  Volume                   = {375},
  Year                     = {2003},

  Doi                      = {10.1016/S0009-2614(03)00849-2}
}

@Article{KT2,
  Title                    = {Improved {NMR} chemical shifts in density functional theory},
  Author                   = {Mark J. Allen and Thomas W. Keal and David J. Tozer},
  Journal                  = cpl,
  Pages                    = {70-77},
  Volume                   = {380},
  Year                     = {2003},

  Doi                      = {10.1016/j.cplett.2003.08.101}
}

@Article{Ghigo:04a,
  Title                    = {A modified definition of the zeroth-order {H}amiltonian in multiconfigurational perturbation theory ({CASPT2})},
  Author                   = {Giovanni Ghigo and Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist},
  Journal                  = cpl,
  Pages                    = {142-149},
  Volume                   = {396},
  Year                     = {2004},

  Doi                      = {10.1016/j.cplett.2004.08.032}
}

@Article{Roos:05b,
  Title                    = {New relativistic {ANO} basis sets for actinide atoms},
  Author                   = {Bj{\"o}rn O. Roos and Roland Lindh and Per-{\AA}ke Malmqvist and Valera Veryazov and Per-Olof Widmark},
  Journal                  = cpl,
  Pages                    = {295-299},
  Volume                   = {409},
  Year                     = {2005},

  Doi                      = {10.1016/j.cplett.2005.05.011}
}

@Article{BSS_ked07cpl,
  Title                    = {Non-iterative approach to the infinite-order two-component ({IOTC}) relativistic theory and the non-symmetric algebraic {R}iccati equation},
  Author                   = {Dariusz K{\k{e}}dziera and Maria Barysz},
  Journal                  = cpl,
  Pages                    = {176-181},
  Volume                   = {446},
  Year                     = {2007},

  Doi                      = {10.1016/j.cplett.2007.08.006}
}

@Article{Tomasi:94,
  Title                    = {Molecular Interactions in Solution: {A}n Overview of Methods Based on Continuous Distributions of the Solvent},
  Author                   = {Jacopo Tomasi and Maurizio Persico},
  Journal                  = cr,
  Pages                    = {2027-2094},
  Volume                   = {94},
  Year                     = {1994},

  Doi                      = {10.1021/cr00031a013}
}

@Article{Engkvist:00a,
  Title                    = {Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: {B}ridging the Gap between Quantum Chemistry and Molecular Simulations},
  Author                   = {Ola Engkvist and Per-Olof {\AA}strand and Gunnar Karlstr{\"o}m},
  Journal                  = cr,
  Pages                    = {4087-4108},
  Volume                   = {100},
  Year                     = {2000},

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  Doi                      = {10.1039/FT9959104337}
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  Doi                      = {10.1002/ijch.199300040}
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  Year                     = {1989},

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  Year                     = {1993},

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  Year                     = {1993},

  Doi                      = {10.1002/qua.560450610}
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  Year                     = {1995},

  Doi                      = {10.1002/qua.560550214}
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@Article{casvb2,
  Title                    = {Fully variational optimization of modern {VB} wave functions using the {CASVB} strategy},
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  Pages                    = {439-451},
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  Title                    = {Modern valence bond descriptions of molecular excited states: {A}n application of {CASVB}},
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  Volume                   = {70},
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  Doi                      = {10.1002/(SICI)1097-461X(1998)70:4/5<637::AID-QUA10>3.0.CO;2-\#}
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  Pages                    = {324-332},
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  Year                     = {2003},

  Doi                      = {10.1002/qua.10709}
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  Title                    = {{MOLCAS} as a development platform for quantum chemistry software},
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  Year                     = {2004},

  Doi                      = {10.1002/qua.20166}
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@Article{Forbes:59,
  Title                    = {Electronic Spectra and Molecular Dimensions. {III}. {S}teric Effects in Methyl-substituted $\alpha$,$\beta$-Unsaturated Aldehydes},
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  Doi                      = {10.1021/ja01513a006}
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@Article{Serrano:95a,
  Title                    = {Theoretical Study of the Internal Charge Transfer in Aminobenzonitriles},
  Author                   = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Bj{\"o}rn O. Roos and Roland Lindh},
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  Pages                    = {3189-3204},
  Volume                   = {117},
  Year                     = {1995},

  Doi                      = {10.1021/ja00116a024}
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@Article{Serrano:96c,
  Title                    = {Theoretical Study of the Electronic Spectroscopy of Peptides. 1. {T}he Peptidic Bond: {P}rimary, Secondary, and Tertiary Amides},
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  Pages                    = {12190-12199},
  Volume                   = {118},
  Year                     = {1996},

  Doi                      = {10.1021/ja961996+}
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@Article{Serrano:96a,
  Title                    = {Theoretical Study of the Absorption and Emission Spectra of Indole in the Gas Phase and in a Solvent},
  Author                   = {Luis Serrano-Andr{\'e}s and Bj{\"o}rn O. Roos},
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  Pages                    = {185-195},
  Volume                   = {118},
  Year                     = {1996},

  Doi                      = {10.1021/ja952035i}
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@Article{Pierloot:96a,
  Title                    = {Theoretical Study of the Electronic Spectrum of Plastocyanin},
  Author                   = {Kristine Pierloot and De Kerpel, Jan O. A. and Ulf Ryde and Bj{\"o}rn O. Roos},
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  Pages                    = {218-226},
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  Doi                      = {10.1021/ja962381f}
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@Article{Fuelscher:97a,
  Title                    = {A Theoretical Study of the Electronic Spectra of Adenine and Guanine},
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  Year                     = {1997},

  Doi                      = {10.1021/ja964426i}
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@Article{Ford:97,
  Title                    = {Rearrangement of Dimethylcarbene to Propene: {S}tudy by Laser Flash Photolysis and \emph{ab Initio} Molecular Orbital Theory},
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  Volume                   = {120},
  Year                     = {1998},

  Doi                      = {10.1021/ja9724598}
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@Article{Chibotaru:2,
  Title                    = {Structure, Magnetism, and Theoretical Study of a Mixed-Valence Co$^{\mathrm{II}}_3$Co$^{\mathrm{III}}_4$ Heptanuclear Wheel: {L}ack of {SMM} Behavior despite Negative Magnetic Anisotropy},
  Author                   = {Liviu F. Chibotaru and Liviu Ungur and {Ch}ristophe Aronica and Hani Elmoll and Guillaume Pillet and Dominique Luneau},
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  Doi                      = {10.1021/ja8029416}
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@Article{Ryde:00a,
  Title                    = {On the role of strain in blue copper proteins},
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  Doi                      = {10.1007/s007750000147}
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  Title                    = {Principles for a direct {SCF} approach to {LICAO}--{MO} \emph{ab-initio} calculations},
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  Pages                    = {385-399},
  Volume                   = {3},
  Year                     = {1982},

  Doi                      = {10.1002/jcc.540030314}
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  Title                    = {Improved {SCF} convergence acceleration},
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  Pages                    = {556-560},
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  Year                     = {1982},

  Doi                      = {10.1002/jcc.540030413}
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  Title                    = {An unconventional {SCF} method for calculations on large molecules},
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  Pages                    = {274-282},
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  Year                     = {1986},

  Doi                      = {10.1002/jcc.540070305}
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@Article{Pelissier:1988,
  Title                    = {One-center expansion for pseudopotential matrix elements},
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  Year                     = {1988},

  Doi                      = {10.1002/jcc.540090404}
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  Title                    = {Improvements on the direct {SCF} method},
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  Year                     = {1989},

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  Pages                    = {1-11},
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  Year                     = {1994},

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@Article{nric1,
  Title                    = {Using redundant internal coordinates to optimize equilibrium geometries and transition states},
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@Article{BSuo:1,
  Title                    = {Parallelization of {MRCI} based on hole--particle symmetry},
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  Title                    = {A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the {MOLCAS} package},
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@Article{Huzinaga:71,
  Title                    = {Theory of Separability of Many-Electron Systems},
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@Article{Raffenetti:73,
  Title                    = {General contraction of {G}aussian atomic orbitals: {C}ore, valence, polarization, and diffuse basis sets; Molecular integral evaluation},
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  Volume                   = {58},
  Year                     = {1973},

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  Volume                   = {62},
  Year                     = {1975},

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  Title                    = {Improved \emph{ab initio} effective core potentials for molecular calculations},
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  Year                     = {1980},

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  Title                    = {The complete active space {SCF} ({CASSCF}) method in a {N}ewton--{R}aphson formulation with application to the HNO molecule},
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  Pages                    = {2384-2396},
  Volume                   = {74},
  Year                     = {1981},

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  Title                    = {On finding transition states},
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  Year                     = {1981},

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  Title                    = {A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: {A}pplication to small water clusters},
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  Pages                    = {637-649},
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  Year                     = {1982},

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@Article{ECP:11,
  Title                    = {Cu and Ag as one-valence-electron atoms: {CI} results and quadrupole corrections for Cu$_2$, Ag$_2$, CuH, and AgH},
  Author                   = {H. Stoll and P. Fuentealba and P. Schwerdtfeger and J. Flad and v. Szentp{\'a}ly, L. and H. Preuss},
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  Pages                    = {2732-2736},
  Volume                   = {81},
  Year                     = {1984},

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@Article{Hay:1985a,
  Title                    = {\emph{Ab initio} effective core potentials for molecular calculations. {P}otentials for the transition metal atoms Sc to Hg},
  Author                   = {P. Jeffrey Hay and Willard R. Wadt},
  Journal                  = jcp,
  Pages                    = {270-283},
  Volume                   = {82},
  Year                     = {1985},

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@Article{Hay:1985b,
  Title                    = {\emph{Ab initio} effective core potentials for molecular calculations. {P}otentials for main group elements Na to Bi},
  Author                   = {P. Jeffrey Hay and Willard R. Wadt},
  Journal                  = jcp,
  Pages                    = {284-298},
  Volume                   = {82},
  Year                     = {1985},

  Doi                      = {10.1063/1.448800}
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@Article{Hay:1985c,
  Title                    = {\emph{Ab initio} effective core potentials for molecular calculations. {P}otentials for K to Au including the outermost core orbitals},
  Author                   = {P. Jeffrey Hay and Willard R. Wadt},
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  Pages                    = {299-310},
  Volume                   = {82},
  Year                     = {1985},

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@Article{t3_urban,
  Title                    = {Towards a full {CCSDT} model for electron correlation},
  Author                   = {Miroslav Urban and Jozef Noga and Samuel J. Cole and Rodney J. Bartlett},
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  Volume                   = {83},
  Year                     = {1985},

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@Article{Ahlrichs:85,
  Title                    = {The coupled pair functional ({CPF}). {A} size consistent modification of the {CI(SD)} based on an energy functional},
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  Pages                    = {890-898},
  Volume                   = {82},
  Year                     = {1985},

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@Article{B86,
  Title                    = {Density functional calculations of molecular bond energies},
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  Volume                   = {84},
  Year                     = {1986},

  Doi                      = {10.1063/1.450025}
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@Article{Chong:86,
  Title                    = {A modified coupled pair functional approach},
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  Volume                   = {84},
  Year                     = {1986},

  Doi                      = {10.1063/1.449920}
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@Article{Huzinaga:87,
  Title                    = {The \emph{ab initio} model potential method. {M}ain group elements},
  Author                   = {Sigeru Huzinaga and Luis Seijo and Zoila Barandiar{\'a}n and Mariusz Klobukowski},
  Journal                  = jcp,
  Pages                    = {2132-2145},
  Volume                   = {86},
  Year                     = {1987},

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@Article{Almlof:87,
  Title                    = {General contraction of {G}aussian basis sets. {I}. {A}tomic natural orbitals for first- and second-row atoms},
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  Pages                    = {4070-4077},
  Volume                   = {86},
  Year                     = {1987},

  Doi                      = {10.1063/1.451917}
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@Article{ECP:7,
  Title                    = {Energy-adjusted \emph{ab initio} pseudopotentials for the first row transition elements},
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  Journal                  = jcp,
  Pages                    = {866-872},
  Volume                   = {86},
  Year                     = {1987},

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@Article{rasdet,
  Title                    = {Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces},
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  Volume                   = {89},
  Year                     = {1988},

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@Article{BeckeG:88,
  Title                    = {A multicenter numerical integration scheme for polyatomic molecules},
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  Volume                   = {88},
  Year                     = {1988},

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@Article{Barandiaran:88,
  Title                    = {The \emph{ab initio} model potential representation of the crystalline environment. {T}heoretical study of the local distortion on NaCl:Cu$^+$},
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  Pages                    = {5739-5746},
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  Year                     = {1988},

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@Article{ECP:15,
  Title                    = {Energy-adjusted \emph{ab initio} pseudopotentials for the rare earth elements},
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  Volume                   = {90},
  Year                     = {1989},

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@Article{ECP:20,
  Title                    = {Relativistic effects in gold chemistry. {I}. {D}iatomic gold compounds},
  Author                   = {Peter Schwerdtfeger and Michael Dolg and W. H. Eugen Schwarz and Graham A. Bowmaker and Peter D. W. Boyd},
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  Volume                   = {91},
  Year                     = {1989},

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@Article{Pipek:89,
  Title                    = {A fast intrinsic localization procedure applicable for \emph{ab initio} and semiempirical linear combination of atomic orbital wave functions},
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  Pages                    = {4916-4926},
  Volume                   = {90},
  Year                     = {1989},

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@Article{Barandiaran:90,
  Title                    = {The \emph{ab initio} model potential method. {S}econd series transition metal elements},
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  Pages                    = {5843-5850},
  Volume                   = {93},
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  Doi                      = {10.1063/1.459580}
}

@Article{polVI,
  Title                    = {Estimates of relativistic contributions to molecular properties},
  Author                   = {Vladimir Kell{\"o} and Andrzej J. Sadlej},
  Journal                  = jcp,
  Pages                    = {8122-8132},
  Volume                   = {93},
  Year                     = {1990},

  Doi                      = {10.1063/1.459342}
}

@Article{ECP:6,
  Title                    = {Pseudopotential approaches to Ca, Sr, and Ba hydrides. {W}hy are some alkaline earth MX$_2$ compounds bent?},
  Author                   = {M. Kaupp and v. R. Schleyer, P and H. Stoll and H. Preuss},
  Journal                  = jcp,
  Pages                    = {1360-1366},
  Volume                   = {94},
  Year                     = {1991},

  Doi                      = {10.1063/1.459993}
}

@Article{ECP:16,
  Title                    = {Ground state calculations of di-$\pi$-cyclooctatetraene cerium},
  Author                   = {Michael Dolg and Peter Fulde and Wolfgang K{\"u}chle and Carl-Stefan Neumann and Hermann Stoll},
  Journal                  = jcp,
  Pages                    = {3011-3017},
  Volume                   = {94},
  Year                     = {1991},

  Doi                      = {10.1063/1.459824}
}

@Article{seward,
  Title                    = {The reduced multiplication scheme of the {R}ys quadrature and new recurrence relations for auxiliary function based two-electron integral evaluation},
  Author                   = {R. Lindh and U. Ryu and B. Liu},
  Journal                  = jcp,
  Pages                    = {5889-5897},
  Volume                   = {95},
  Year                     = {1991},

  Doi                      = {10.1063/1.461610}
}

@Article{ECP:18,
  Title                    = {\emph{Ab initio} pseudopotential study of Yb and YbO},
  Author                   = {Michael Dolg and Hermann Stoll and Heinz-J{\"u}regn Flad and Heinzwerner Preuss},
  Journal                  = jcp,
  Pages                    = {1162-1173},
  Volume                   = {97},
  Year                     = {1992},

  Doi                      = {10.1063/1.463244}
}

@Article{Andersson:92a,
  Title                    = {Second-order perturbation theory with a complete active space self-consistent field reference function},
  Author                   = {Kerstin Andersson and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos},
  Journal                  = jcp,
  Pages                    = {1218-1226},
  Volume                   = {96},
  Year                     = {1992},

  Doi                      = {10.1063/1.462209}
}

@Article{nric2,
  Title                    = {Geometry optimization in redundant internal coordinates},
  Author                   = {P. Pulay and G. Fogarasi},
  Journal                  = jcp,
  Pages                    = {2856-2860},
  Volume                   = {96},
  Year                     = {1992},

  Doi                      = {10.1063/1.462844}
}

@Article{ccsd_neo1,
  Title                    = {Spin adapted restricted open shell coupled cluster theory. {L}inear version},
  Author                   = {Pavel Neogr{\'a}dy and Miroslav Urban and Ivan Huba{\v{c}}},
  Journal                  = jcp,
  Pages                    = {5074-5080},
  Volume                   = {97},
  Year                     = {1992},

  Doi                      = {10.1063/1.463828}
}

@Article{Serrano:93a,
  Title                    = {Towards an accurate molecular orbital theory for excited states: {E}thene, butadiene, and hexatriene},
  Author                   = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Ignacio Nebot-Gil and Roland Lindh and Bj{\"o}rn O. Roos},
  Journal                  = jcp,
  Pages                    = {3151-3162},
  Volume                   = {98},
  Year                     = {1993},

  Doi                      = {10.1063/1.465071}
}

@Article{ccsd_kno,
  Title                    = {Coupled cluster theory for high spin, open shell reference wave functions},
  Author                   = {Peter J. Knowles and Claudia Hampel and Hans-Joachim Werner},
  Journal                  = jcp,
  Pages                    = {5219-5227},
  Volume                   = {99},
  Year                     = {1993},

  Doi                      = {10.1063/1.465990}
}

@Article{Johnson:93,
  Title                    = {The performance of a family of density functional methods},
  Author                   = {Benny G. Johnson and Peter M. W. Gill and John A. Pople},
  Journal                  = jcp,
  Pages                    = {5612-5626},
  Volume                   = {98},
  Year                     = {1993},

  Doi                      = {10.1063/1.464906}
}

@Article{Becke:93,
  Title                    = {Density-functional thermochemistry. {III}. {T}he role of exact exchange},
  Author                   = {Axel D. Becke},
  Journal                  = jcp,
  Pages                    = {5648-5652},
  Volume                   = {98},
  Year                     = {1993},

  Doi                      = {10.1063/1.464913}
}

@Article{t3_watts,
  Title                    = {Coupled-cluster methods with noniterative triple excitations for restricted open-shell {H}artree--{F}ock and other general single determinant reference functions. {E}nergies and analytical gradients},
  Author                   = {John D. Watts and J{\"u}rgen Gauss and Rodney J. Bartlett},
  Journal                  = jcp,
  Pages                    = {8718-8733},
  Volume                   = {98},
  Year                     = {1993},

  Doi                      = {10.1063/1.464480}
}

@Article{Pascual:93,
  Title                    = {Ab initio model potential study of environmental effects on the {J}ahn--{T}eller parameters of Cu$^{2+}$ and Ag$^{2+}$ impurities in MgO, CaO, and SrO hosts},
  Author                   = {Jos{\'e} Luis Pascual and Luis Seijo and Zoila Barandiar{\'a}n},
  Journal                  = jcp,
  Pages                    = {9715-9724},
  Volume                   = {98},
  Year                     = {1993},

  Doi                      = {10.1063/1.464350}
}

@Article{ccsd_neo2,
  Title                    = {Spin adapted restricted {H}artree--{F}ock reference coupled cluster theory for open shell systems},
  Author                   = {Pavel Neogr{\'a}dy and Miroslav Urban and Ivan Huba{\v{c}}},
  Journal                  = jcp,
  Pages                    = {3706-3716},
  Volume                   = {100},
  Year                     = {1994},

  Doi                      = {10.1063/1.466359}
}

@Article{Pou:94,
  Title                    = {The chemical bonds in CuH, Cu$_2$, NiH, and Ni$_2$ studied with multiconfigurational second order perturbation theory},
  Author                   = {Rosendo Pou-Am{\'e}rigo and Manuela Merch{\'a}n and Ignacio Nebot-Gil and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos},
  Journal                  = jcp,
  Pages                    = {4893-4902},
  Volume                   = {101},
  Year                     = {1994},

  Doi                      = {10.1063/1.467411}
}

@Article{ECP:22,
  Title                    = {Energy-adjusted pseudopotentials for the actinides. {P}arameter sets and test calculations for thorium and thorium monoxide},
  Author                   = {W. K{\"u}chle and M. Dolg and H. Stoll and H. Preuss},
  Journal                  = jcp,
  Pages                    = {7535-7542},
  Volume                   = {100},
  Year                     = {1994},

  Doi                      = {10.1063/1.466847}
}

@Article{Baker:94,
  Title                    = {The effect of grid quality and weight derivatives in density functional calculations},
  Author                   = {Jon Baker and Jan Andzelm and Andrew Scheiner and Bernard Delley},
  Journal                  = jcp,
  Pages                    = {8894-8902},
  Volume                   = {101},
  Year                     = {1994},

  Doi                      = {10.1063/1.468081}
}

@Article{Treutler:95,
  Title                    = {Efficient molecular numerical integration schemes},
  Author                   = {Oliver Treutler and Reinhart Ahlrichs},
  Journal                  = jcp,
  Pages                    = {346-354},
  Volume                   = {102},
  Year                     = {1995},

  Doi                      = {10.1063/1.469408}
}

@Article{ECP:23,
  Title                    = {\emph{Ab initio} energy-adjusted pseudopotentials for the noble gases Ne through Xe: {C}alculation of atomic dipole and quadrupole polarizabilities},
  Author                   = {Andreas Nicklass and Michael Dolg and Hermann Stoll and Heinzwerner Preuss},
  Journal                  = jcp,
  Pages                    = {8942-8952},
  Volume                   = {102},
  Year                     = {1995},

  Doi                      = {10.1063/1.468948},
  Paqges                   = {8942}
}

@Article{ECP:24,
  Title                    = {The accuracy of the pseudopotential approximation. {II}. {A} comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl},
  Author                   = {Thierry Leininger and Andreas Nicklass and Hermann Stoll and Michael Dolg and Peter Schwerdtfeger},
  Journal                  = jcp,
  Pages                    = {1052-1059},
  Volume                   = {105},
  Year                     = {1996},

  Doi                      = {10.1063/1.471950}
}

@Article{nric3,
  Title                    = {The generation and use of delocalized internal coordinates in geometry optimization},
  Author                   = {Jon Baker and Alain Kessi and Bernard Delley},
  Journal                  = jcp,
  Pages                    = {192-212},
  Volume                   = {105},
  Year                     = {1996},

  Doi                      = {10.1063/1.471864}
}

@Article{Mura:96,
  Title                    = {Improved radial grids for quadrature in molecular density-functional calculations},
  Author                   = {Michael E. Mura and Peter J. Knowles},
  Journal                  = jcp,
  Pages                    = {9848-9858},
  Volume                   = {104},
  Year                     = {1996},

  Doi                      = {10.1063/1.471749}
}

@Article{PBE0:96,
  Title                    = {Rationale for mixing exact exchange with density functional approximations},
  Author                   = {John P. Perdew and Matthias Ernzerhof and Kieron Burke},
  Journal                  = jcp,
  Pages                    = {9982-9985},
  Volume                   = {105},
  Year                     = {1996},

  Doi                      = {10.1063/1.472933}
}

@Article{Merchan:97,
  Title                    = {\emph{Ab initio} study on the low-lying excited states of retinal},
  Author                   = {Manuela Merch{\'a}n and Remedios Gonz{\'a}lez-Luque},
  Journal                  = jcp,
  Pages                    = {1112-1122},
  Volume                   = {106},
  Year                     = {1997},

  Doi                      = {10.1063/1.473207}
}

@Article{Rakowitz:99b,
  Title                    = {Spin-free relativistic no-pair \emph{ab initio} core model potentials and valence basis sets for the transition metal elements Sc to Hg. {II}},
  Author                   = {Frank Rakowitz and Christel M. Marian and Luis Seijo},
  Journal                  = jcp,
  Pages                    = {10436-10443},
  Volume                   = {111},
  Year                     = {1999},

  Doi                      = {10.1063/1.480398}
}

@Article{Rakowitz:99a,
  Title                    = {Spin-free relativistic no-pair \emph{ab initio} core model potentials and valence basis sets for the transition metal elements Sc to Hg. {P}art {I}},
  Author                   = {Frank Rakowitz and Christel M. Marian and Luis Seijo and Ulf Wahlgren},
  Journal                  = jcp,
  Pages                    = {3678-3686},
  Volume                   = {110},
  Year                     = {1999},

  Doi                      = {10.1063/1.478257}
}

@Article{Pou:99,
  Title                    = {Theoretical study of the electronic spectrum of \emph{p}-benzoquinone},
  Author                   = {Rosendo Pou-Am{\'e}rigo and Manuela Merch{\'a}n and Enrique Ort{\'\i}},
  Journal                  = jcp,
  Pages                    = {9536-9546},
  Volume                   = {110},
  Year                     = {1999},

  Doi                      = {10.1063/1.478918}
}

@Article{Cossi:00,
  Title                    = {Solvent effect on vertical electronic transitions by the polarizable continuum model},
  Author                   = {Maurizio Cossi and Vincenzo Barone},
  Journal                  = jcp,
  Pages                    = {2427-2435},
  Volume                   = {112},
  Year                     = {2000},

  Doi                      = {10.1063/1.480808}
}

@Article{Cossi:01,
  Title                    = {Polarizable dielectric model of solvation with inclusion of charge penetration effects},
  Author                   = {Maurizio Cossi and Nadia Rega and Giovanni Scalmani and Vincenzo Barone},
  Journal                  = jcp,
  Pages                    = {5691-5701},
  Volume                   = {114},
  Year                     = {2001},

  Doi                      = {10.1063/1.1354187}
}

@Article{DKH_Parameterization,
  Title                    = {The generalized {D}ouglas--{K}roll transformation},
  Author                   = {Alexander Wolf and Markus Reiher and Bernd Artur Hess},
  Journal                  = jcp,
  Pages                    = {9215-9226},
  Volume                   = {117},
  Year                     = {2002},

  Doi                      = {10.1063/1.1515314}
}

@Article{ECP:25,
  Title                    = {Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials},
  Author                   = {Xiaoyan Cao and Michael Dolg and Hermann Stoll},
  Journal                  = jcp,
  Pages                    = {487-496},
  Volume                   = {118},
  Year                     = {2003},

  Doi                      = {10.1063/1.1521431}
}

@Article{DKH_Implementation,
  Title                    = {Exact decoupling of the {D}irac {H}amiltonian. {II}. {T}he generalized {D}ouglas--{K}roll--{H}ess transformation up to arbitrary order},
  Author                   = {Markus Reiher and Alexander Wolf},
  Journal                  = jcp,
  Pages                    = {10945-10956},
  Volume                   = {121},
  Year                     = {2004},

  Doi                      = {10.1063/1.1818681}
}

@Article{DKH_Theory,
  Title                    = {Exact decoupling of the {D}irac {H}amiltonian. {I}. {G}eneral theory},
  Author                   = {Markus Reiher and Alexander Wolf},
  Journal                  = jcp,
  Pages                    = {2037-2047},
  Volume                   = {121},
  Year                     = {2004},

  Doi                      = {10.1063/1.1768160}
}

@Article{DLU_Theory,
  Title                    = {Local relativistic exact decoupling},
  Author                   = {Daoling Peng and Markus Reiher},
  Journal                  = jcp,
  Pages                    = {244108},
  Volume                   = {136},
  Year                     = {2012},

  Doi                      = {10.1063/1.4729788}
}

@Article{Gagliardi:04a,
  Title                    = {Local properties of quantum chemical systems: {T}he {L}o{P}rop approach},
  Author                   = {Laura Gagliardi and Roland Lindh and Gunnar Karlstr{\"o}m},
  Journal                  = jcp,
  Pages                    = {4494-4500},
  Volume                   = {121},
  Year                     = {2004},

  Doi                      = {10.1063/1.1778131}
}

@Article{KT3,
  Title                    = {A semiempirical generalized gradient approximation exchange-correlation functional},
  Author                   = {Thomas W. Keal and David J. Tozer},
  Journal                  = jcp,
  Pages                    = {5654-5660},
  Volume                   = {121},
  Year                     = {2004},

  Doi                      = {10.1063/1.1784777}
}

@Article{Subotnik:04,
  Title                    = {An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: {A}pplications to localized occupied orbitals},
  Author                   = {Joseph E. Subotnik and Yihan Shao and WanZhen Liang and Martin Head-Gordon},
  Journal                  = jcp,
  Pages                    = {9220-9229},
  Volume                   = {121},
  Year                     = {2004},

  Doi                      = {10.1063/1.1790971}
}

@Article{Becke:05,
  Title                    = {Exchange-hole dipole moment and the dispersion interaction},
  Author                   = {Axel D. Becke and Erin R. Johnson},
  Journal                  = jcp,
  Pages                    = {154104},
  Volume                   = {122},
  Year                     = {2005},

  Articleid                = {154104},
  Pagetotal                = {5},

  Doi                      = {10.1063/1.1884601}
}

@Article{X2C_kut05jcp,
  Title                    = {Quasirelativistic theory equivalent to fully relativistic theory},
  Author                   = {Werner Kutzelnigg and Wenjian Liu},
  Journal                  = jcp,
  Pages                    = {241102},
  Volume                   = {123},
  Year                     = {2005},

  Articleid                = {241102},
  Pagetotal                = {4},

  Doi                      = {10.1063/1.2137315}
}

@Article{B2PLYP,
  Title                    = {Semiempirical hybrid density functional with perturbative second-order correlation},
  Author                   = {Stefan Grimme},
  Journal                  = jcp,
  Pages                    = {034108},
  Volume                   = {124},
  Year                     = {2006},

  Articleid                = {034108},
  Pagetotal                = {16},

  Doi                      = {10.1063/1.2148954}
}

@Article{X2C_liu06jcp,
  Title                    = {Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory},
  Author                   = {Wenjian Liu and Daoling Peng},
  Journal                  = jcp,
  Pages                    = {044102},
  Volume                   = {125},
  Year                     = {2006},

  Articleid                = {044102},
  Pagetotal                = {10},

  Doi                      = {10.1063/1.2222365}
}

@Article{DKH_Theory2,
  Title                    = {Exact decoupling of the {D}irac {H}amiltonian. {III}. {M}olecular properties},
  Author                   = {Alexander Wolf and Markus Reiher},
  Journal                  = jcp,
  Pages                    = {064102},
  Volume                   = {124},
  Year                     = {2006},

  Articleid                = {064102},
  Pagetotal                = {11},

  Doi                      = {10.1063/1.2161179}
}

@Article{DKH_Implementation2,
  Title                    = {Exact decoupling of the {D}irac {H}amiltonian. {IV}. {A}utomated evaluation of molecular properties within the {D}ouglas--{K}roll--{H}ess theory up to arbitrary order},
  Author                   = {Alexander Wolf and Markus Reiher},
  Journal                  = jcp,
  Pages                    = {064103},
  Volume                   = {124},
  Year                     = {2006},

  Articleid                = {064103},
  Pagetotal                = {10},

  Doi                      = {10.1063/1.2161180}
}

@Article{Aquilante:06a,
  Title                    = {Fast noniterative orbital localization for large molecules},
  Author                   = {Francesco Aquilante and Thomas Bondo Pedersen and S{\'a}nchez de Mer{\'a}s, Alfredo and Henrik Koch},
  Journal                  = jcp,
  Pages                    = {174101},
  Volume                   = {125},
  Year                     = {2006},

  Articleid                = {174101},
  Pagetotal                = {7},

  Doi                      = {10.1063/1.2360264}
}

@Article{ZT1,
  Title                    = {A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions},
  Author                   = {Yan Zhao and Donald G. Truhlar},
  Journal                  = jcp,
  Pages                    = {194101},
  Volume                   = {125},
  Year                     = {2006},

  Articleid                = {194101},
  Pagetotal                = {18},

  Doi                      = {10.1063/1.2370993}
}

@Article{X2C_pen07jcp,
  Title                    = {Making four- and two-component relativistic density functional methods fully equivalent based on the idea of "from atoms to molecule"},
  Author                   = {Daoling Peng and Wenjian Liu and Yunlong Xiao and Lan Cheng},
  Journal                  = jcp,
  Pages                    = {104106},
  Volume                   = {127},
  Year                     = {2007},

  Articleid                = {104106},
  Pagetotal                = {15},

  Doi                      = {10.1063/1.2772856}
}

@Article{Aquilante:07b,
  Title                    = {Unbiased auxiliary basis sets for accurate two-electron integral approximations},
  Author                   = {Francesco Aquilante and Roland Lindh and Thomas Bondo Pedersen},
  Journal                  = jcp,
  Pages                    = {114107},
  Volume                   = {127},
  Year                     = {2007},

  Articleid                = {114107},
  Pagetotal                = {7},

  Doi                      = {10.1063/1.2777146}
}

@Article{B07,
  Title                    = {A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations},
  Author                   = {Axel D. Becke and Erin R. Johnson},
  Journal                  = jcp,
  Pages                    = {124108},
  Volume                   = {127},
  Year                     = {2007},

  Articleid                = {124108},
  Pagetotal                = {8},

  Doi                      = {10.1063/1.2768530}
}

@Article{Aquilante:07a,
  Title                    = {Low-cost evaluation of the exchange {F}ock matrix from {C}holesky and density fitting representations of the electron repulsion integrals},
  Author                   = {Francesco Aquilante and Thomas Bondo Pedersen and Roland Lindh},
  Journal                  = jcp,
  Pages                    = {194106},
  Volume                   = {126},
  Year                     = {2007},

  Articleid                = {194106},
  Pagetotal                = {11},

  Doi                      = {10.1063/1.2736701}
}

@Article{Saddle_method,
  Title                    = {A hierarchical transition state search algorithm},
  Author                   = {Jorge M. del Campo and Andreas M. K{\"o}ster},
  Journal                  = jcp,
  Pages                    = {024107},
  Volume                   = {129},
  Year                     = {2008},

  Articleid                = {024107},
  Pagetotal                = {12},

  Doi                      = {10.1063/1.2950083}
}

@Article{Aquilante:08b,
  Title                    = {Accurate \emph{ab initio} density fitting for multiconfigurational self-consistent field methods},
  Author                   = {Francesco Aquilante and Thomas Bondo Pedersen and Bj{\"o}rn O. Roos and S{\'a}nchez de Mer{\'a}s, Alfredo and Henrik Koch},
  Journal                  = jcp,
  Pages                    = {024113},
  Volume                   = {129},
  Year                     = {2008},

  Articleid                = {024113},
  Pagetotal                = {8},

  Doi                      = {10.1063/1.2953696}
}

@Article{TCA,
  Title                    = {A new parameter-free correlation functional based on an average atomic reduced density gradient analysis},
  Author                   = {Vincent Tognetti and Pietro Cortona and Carlo Adamo},
  Journal                  = jcp,
  Pages                    = {034101},
  Volume                   = {128},
  Year                     = {2008},

  Articleid                = {034101},
  Pagetotal                = {8},

  Doi                      = {10.1063/1.2816137}
}

@Article{Malmqvist:2008,
  Title                    = {The restricted active space followed by second-order perturbation theory method: {T}heory and application to the study of CuO$_2$ and Cu$_2$O$_2$ systems},
  Author                   = {Per {\AA}ke Malmqvist and Kristine Pierloot and Moughal Shahi, Abdul Rehaman and Christopher J. Cramer and Laura Gagliardi},
  Journal                  = jcp,
  Pages                    = {204109},
  Volume                   = {128},
  Year                     = {2008},

  Articleid                = {204109},
  Pagetotal                = {10},

  Doi                      = {10.1063/1.2920188}
}

@Article{DKH_polynomial,
  Title                    = {An arbitrary order {D}ouglas--{K}roll method with polynomial cost},
  Author                   = {Daoling Peng and Kimihiko Hirao},
  Journal                  = jcp,
  Pages                    = {044102},
  Volume                   = {130},
  Year                     = {2009},

  Articleid                = {044102},
  Pagetotal                = {10},

  Doi                      = {10.1063/1.3068310}
}

@Article{SSB,
  Title                    = {A new all-round density functional based on spin states and {S$_{\mathrm{N}}$2} barriers},
  Author                   = {Marcel Swart and Miquel Sol{\`a} and F. Matthias Bickelhaupt},
  Journal                  = jcp,
  Pages                    = {049103},
  Volume                   = {131},
  Year                     = {2009},

  Articleid                = {049103},
  Pagetotal                = {9},

  Doi                      = {10.1063/1.3213193}
}

@Article{Chibotaru:3,
  Title                    = {\emph{Ab initio} calculation of anisotropic magnetic properties of complexes. {I}. {U}nique definition of pseudospin {H}amiltonians and their derivation},
  Author                   = {Liviu F. Chibotaru and Liviu Ungur},
  Journal                  = jcp,
  Pages                    = {064112},
  Volume                   = {137},
  Year                     = {2012},

  Articleid                = {064112},
  Pagetotal                = {22},

  Doi                      = {10.1063/1.4739763}
}

@Article{Aquilante:08a,
  Title                    = {{C}holesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory ({CD-CASPT2}): {A}pplication to the Spin-State Energetics of Co$^{\mathrm{III}}$(diiminato)(NPh)},
  Author                   = {Francesco Aquilante and Per-{\AA}ke Malmqvist and Thomas Bondo Pedersen and Abhik Ghosh and Bj{\"o}rn O. Roos},
  Journal                  = jctc,
  Pages                    = {694-702},
  Volume                   = {4},
  Year                     = {2008},

  Doi                      = {10.1021/ct700263h}
}

@Article{RGE2,
  Title                    = {Regularized Gradient Expansion for Atoms, Molecules, and Solids},
  Author                   = {Adrienn Ruzsinszky and G{\'a}bor I. Csonka and Gustavo E. Scuseria},
  Journal                  = jctc,
  Pages                    = {763-769},
  Volume                   = {5},
  Year                     = {2009},

  Doi                      = {10.1021/ct8005369}
}

@Article{Sushko:10,
  Title                    = {General Purpose Electrostatic Embedding Potential},
  Author                   = {Peter V. Sushko and Igor V. Abarenkov},
  Journal                  = jctc,
  Pages                    = {1323-1333},
  Volume                   = {6},
  Year                     = {2010},

  Doi                      = {10.1021/ct900480p}
}

@Article{Sauri:2011,
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  Year                     = {1995},

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  Year                     = {1995},

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  Doi                      = {10.1021/jp952809h}
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}

@Article{anoI,
  Title                    = {Density matrix averaged atomic natural orbital ({ANO}) basis sets for correlated molecular wave functions. {I}. {F}irst row atoms},
  Author                   = {Per-Olof Widmark and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos},
  Journal                  = tca,
  Pages                    = {291},
  Volume                   = {77},
  Year                     = {1990},

  Doi                      = {10.1007/BF01120130}
}

@Article{polII,
  Title                    = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. {II}. {S}econd-row atoms: {Si} through {Cl}},
  Author                   = {Andrzej J. Sadlej},
  Journal                  = tca,
  Pages                    = {123-140},
  Volume                   = {79},
  Year                     = {1991},

  Doi                      = {10.1007/BF01127101}
}

@Article{anoII,
  Title                    = {Density matrix averaged atomic natural orbital ({ANO}) basis sets for correlated molecular wave functions. {II}. {S}econd row atoms},
  Author                   = {Per-Olof Widmark and B. Joakim Persson and Bj{\"o}rn O. Roos},
  Journal                  = tca,
  Pages                    = {419-432},
  Volume                   = {79},
  Year                     = {1991},

  Doi                      = {10.1007/BF01112569}
}

@Article{polIV,
  Title                    = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. {IV}. {T}hird-row atoms: {Ge} through {Br}},
  Author                   = {Andrzej J. Sadlej},
  Journal                  = tca,
  Pages                    = {45-63},
  Volume                   = {81},
  Year                     = {1991},

  Doi                      = {10.1007/BF01113377}
}

@Article{polV,
  Title                    = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. {V}. {F}ourth-row atoms: {Sn} through {I}},
  Author                   = {Andrzej J. Sadlej},
  Journal                  = tca,
  Pages                    = {339-354},
  Volume                   = {81},
  Year                     = {1992},

  Doi                      = {10.1007/BF01118573}
}

@Article{Alaska,
  Title                    = {The reduced multiplication scheme of the {R}ys--{G}auss quadrature for 1st order integral derivatives},
  Author                   = {Roland Lindh},
  Journal                  = tca,
  Pages                    = {423-440},
  Volume                   = {85},
  Year                     = {1993},

  Doi                      = {10.1007/BF01112982}
}

@Article{ECP:14,
  Title                    = {A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds},
  Author                   = {M. Dolg and H. Stoll and H. Preuss},
  Journal                  = tca,
  Pages                    = {441-450},
  Volume                   = {85},
  Year                     = {1993},

  Doi                      = {10.1007/BF01112983}
}

@Article{Fuelscher:94a,
  Title                    = {The excited states of pyrazine: {A} basis set study},
  Author                   = {M. P. F{\"u}lscher and B. O. Roos},
  Journal                  = tca,
  Pages                    = {403-413},
  Volume                   = {87},
  Year                     = {1994},

  Doi                      = {10.1007/BF01113393}
}

@Article{Gonzalez:94,
  Title                    = {A theoretical determination of the dissociation energy of the nitric oxide dimer},
  Author                   = {Remedios Gonz{\'a}lez-Luque and Manuela Merch{\'a}n and Bj{\"o}rn O. Roos},
  Journal                  = tca,
  Pages                    = {425-435},
  Volume                   = {88},
  Year                     = {1994},

  Doi                      = {10.1007/BF01113292}
}

@Article{anoIII,
  Title                    = {Density matrix averaged atomic natural orbital ({ANO}) basis sets for correlated molecular wave functions. {III}. {F}irst row transition metal atoms},
  Author                   = {Rosendo Pou-Am{\'e}rigo and Manuela Merch{\'a}n and Ignacio Nebot-Gil and Per-Olof Widmark and Bj{\"o}rn O. Roos},
  Journal                  = tca,
  Pages                    = {149-181},
  Volume                   = {92},
  Year                     = {1995},

  Doi                      = {10.1007/BF01114922}
}

@Article{Andersson:95a,
  Title                    = {Different forms of the zeroth-order {H}amiltonian in second-order perturbation theory with a complete active space self-consistent field reference function},
  Author                   = {K. Andersson},
  Journal                  = tca,
  Pages                    = {31-46},
  Volume                   = {91},
  Year                     = {1995},

  Doi                      = {10.1007/BF01113860}
}

@Article{anoIV,
  Title                    = {Density matrix averaged atomic natural orbital ({ANO}) basis sets for correlated molecular wave functions. {IV}. {M}edium size basis sets for the atoms H--Kr},
  Author                   = {Kristine Pierloot and Birgit Dumez and Per-Olof Widmark and Bj{\"o}rn O. Roos},
  Journal                  = tca,
  Pages                    = {87-114},
  Volume                   = {90},
  Year                     = {1995},

  Doi                      = {10.1007/BF01113842}
}

@Article{casvb1,
  Title                    = {Modern valence bond representations of {CASSCF} wavefunctions},
  Author                   = {Thorstein Thorsteinsson and David L. Cooper and Joseph Gerratt and Peter B. Karadakov and Mario Raimondi},
  Journal                  = tca,
  Pages                    = {343-366},
  Volume                   = {93},
  Year                     = {1996},

  Doi                      = {10.1007/BF01129215}
}

@Article{casvb6,
  Title                    = {Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including {CASVB}},
  Author                   = {Thorstein Thorsteinsson and David L. Cooper and Joseph Gerratt and Mario Raimondi},
  Journal                  = tca,
  Pages                    = {131-150},
  Volume                   = {95},
  Year                     = {1997},

  Doi                      = {10.1007/BF02341697}
}

@Article{SchuetzLindh_DPMP2,
  Title                    = {An integral direct, distributed-data, parallel {MP2} algorithm},
  Author                   = {Martin Sch{\"u}tz and Roland Lindh},
  Journal                  = tca,
  Pages                    = {13-34},
  Volume                   = {95},
  Year                     = {1997},

  Doi                      = {10.1007/s002140050180}
}

@Article{rs-rf,
  Title                    = {On the automatic restricted-step rational-function-optimization method},
  Author                   = {Emili Besal{\'u} and Josep Maria Bofill},
  Journal                  = tcac,
  Pages                    = {265-274},
  Volume                   = {100},
  Year                     = {1998},

  Doi                      = {10.1007/s002140050387}
}

@Article{LMG:01,
  Title                    = {Molecular integrals by numerical quadrature. {I}. {R}adial integration},
  Author                   = {Roland Lindh and Per-{\AA}ke Malmqvist and Laura Gagliardi},
  Journal                  = tcac,
  Pages                    = {178-187},
  Volume                   = {106},
  Year                     = {2001},

  Doi                      = {10.1007/s002140100263}
}

@Article{Roos:03c,
  Title                    = {Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers},
  Author                   = {Bj{\"o}rn O. Roos and Valera Veryazov and Per-Olof Widmark},
  Journal                  = tcac,
  Pages                    = {345-351},
  Volume                   = {111},
  Year                     = {2004},

  Doi                      = {10.1007/s00214-003-0537-0}
}

@Article{DKH_Principles,
  Title                    = {{D}ouglas--{K}roll--{H}ess Theory: a relativistic electrons-only theory for chemistry},
  Author                   = {Markus Reiher},
  Journal                  = tcac,
  Pages                    = {241-252},
  Volume                   = {116},
  Year                     = {2006},

  Doi                      = {10.1007/s00214-005-0003-2}
}

@Article{ZT3,
  Title                    = {The {M06} suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: {T}wo new functionals and systematic testing of four {M06}-class functionals and 12 other functionals},
  Author                   = {Yan Zhao and Donald G. Truhlar},
  Journal                  = tcac,
  Pages                    = {215-241},
  Volume                   = {120},
  Year                     = {2008},

  Doi                      = {10.1007/s00214-007-0310-x}
}

@Article{R2C_review,
  Title                    = {Exact decoupling of the relativistic {F}ock operator},
  Author                   = {Daoling Peng and Markus Reiher},
  Journal                  = tcac,
  Pages                    = {1081},
  Volume                   = {131},
  Year                     = {2012},

  Articleid                = {1081},
  Pagetotal                = {20},

  Doi                      = {10.1007/s00214-011-1081-y}
}

@Article{polIII,
  Title                    = {Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties: {III}. {A}lkali (Li, Na, K, Rb) and alkaline-earth (Be, Mg, Ca, Sr) atoms},
  Author                   = {Andrzej J. Sadlej and Miroslav Urban},
  Journal                  = theo,
  Pages                    = {147-171},
  Volume                   = {234},
  Year                     = {1991},

  Doi                      = {10.1016/0166-1280(91)89010-X}
}

@Article{Roos:96a,
  Title                    = {Applications of level shift corrected perturbation theory in electronic spectroscopy},
  Author                   = {Bj{\"o}rn O. Roos and Kerstin Andersson and Markus P. F{\"u}lscher and Luis Serrano-Andr{\'e}s and Kristine Pierloot and Manuela Merch{\'a}n and Vicent Molina},
  Journal                  = theo,
  Pages                    = {257-276},
  Volume                   = {388},
  Year                     = {1996},

  Doi                      = {10.1016/S0166-1280(96)80039-X}
}

@Book{Herzberg:66,
  Title                    = {Molecular Spectra and Molecular Structure. {V}ol I. {S}pectra of Diatomic Molecules},
  Author                   = {Gerhard Herzberg},
  Publisher                = {D. Van Nostrand},
  Year                     = {1966},

  Address                  = {Princeton, NJ, USA},
  Edition                  = {2nd}
}

@Book{Slater:74,
  Title                    = {Quantum Theory of Molecular and Solids. {V}ol. 4. {T}he Self-Consistent Field for Molecular and Solids},
  Author                   = {J. C. Slater},
  Publisher                = {McGraw--Hill},
  Year                     = {1974},

  Address                  = {New York, NY, USA}
}

@InCollection{ECP:8,
  Title                    = {Energy-Adjusted Pseudopotentials for Transition-Metal Elements},
  Author                   = {Ulrich Wedig and Michael Dolg and Hermann Stoll and Heinzwerner Preuss},
  Booktitle                = {Quantum Chemistry: {T}he Challenge of Transition Metals and Coordination Chemistry},
  Publisher                = {D. Reidel},
  Year                     = {1986},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {A. Veillard},
  Pages                    = {79-89},
  Series                   = {NATO ASI Series},
  Volume                   = {176},

  Doi                      = {10.1007/978-94-009-4656-9_6}
}

@InCollection{Schlegel_Hessian,
  Title                    = {Optimization of Equilibrium Geometries and Transition Structures},
  Author                   = {H. Bernhard Schlegel},
  Booktitle                = {Ab Initio Methods in Quantum Chemistry Part {I}},
  Publisher                = {John Wiley \& Sons},
  Year                     = {1987},

  Address                  = {Hoboken, NJ, USA},
  Editor                   = {K. P. Lawley},
  Pages                    = {249-286},
  Series                   = {Advances in Chemical Physics},
  Volume                   = {67},

  Doi                      = {10.1002/9780470142936.ch4}
}

@InCollection{Roos:87,
  Title                    = {The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations},
  Author                   = {Bj{\"o}rn O. Roos},
  Booktitle                = {Ab Initio Methods in Quantum Chemistry Part {II}},
  Publisher                = {John Wiley \& Sons},
  Year                     = {1987},

  Address                  = {Hoboken, NJ, USA},
  Editor                   = {K. P. Lawley},
  Pages                    = {399-445},
  Series                   = {Advances in Chemical Physics},
  Volume                   = {69},

  Doi                      = {10.1002/9780470142943.ch7}
}

@PhdThesis{ECP:13,
  Title                    = {Semiempirische {P}seudopotentiale; {U}ntersuchungen an {H}auptgruppenelementen und {N}ebengruppenelementen mit abgeschlossener d-Schale},
  Author                   = {Gudrun Igel-Mann},
  School                   = {Universit{\"a}t Stuttgart, Institut f{\"u}r Theoretische Chemie},
  Year                     = {1987},

  Url                      = {http://d-nb.info/880888474}
}

@Book{Meyer2,
  Title                    = {Practical Methods of Optimization},
  Author                   = {R. Fletcher},
  Publisher                = {John Wiley \& Sons},
  Year                     = {1987},

  Address                  = {Chichester, West Sussex, England},
  Edition                  = {2nd},

  Doi                      = {10.1002/9781118723203}
}

@InCollection{Roos:92,
  Title                    = {The Multiconfigurational ({MC}) Self-Consistent Field ({SCF}) Theory},
  Author                   = {Bj{\"o}rn O. Roos},
  Booktitle                = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher                = {Springer-Verlag},
  Year                     = {1992},

  Address                  = {Berlin, Germany},
  Editor                   = {Bj{\"o}rn O. Roos},
  Pages                    = {177-254},
  Series                   = {Lecture Notes in Chemistry},
  Volume                   = {58},

  Doi                      = {10.1007/978-3-642-58150-2_4}
}

@InCollection{Helgaker:92,
  Title                    = {Optimization of Minima and Saddle Points},
  Author                   = {Trygve Helgaker},
  Booktitle                = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher                = {Springer-Verlag},
  Year                     = {1992},

  Address                  = {Berlin, Germany},
  Editor                   = {Bj{\"o}rn O. Roos},
  Pages                    = {295-324},
  Series                   = {Lecture Notes in Chemistry},
  Volume                   = {58},

  Doi                      = {10.1007/978-3-642-58150-2_6}
}

@InCollection{Taylor:92b,
  Title                    = {Accurate Calculations and Calibration},
  Author                   = {Peter R. Taylor},
  Booktitle                = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher                = {Springer-Verlag},
  Year                     = {1992},

  Address                  = {Berlin, Germany},
  Editor                   = {Bj{\"o}rn O. Roos},
  Pages                    = {325-412},
  Series                   = {Lecture Notes in Chemistry},
  Volume                   = {58},

  Doi                      = {10.1007/978-3-642-58150-2_7}
}

@InCollection{Wahlgren:92,
  Title                    = {The Effective Core Potential Method},
  Author                   = {Ulf Wahlgren},
  Booktitle                = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher                = {Springer-Verlag},
  Year                     = {1992},

  Address                  = {Berlin, Germany},
  Editor                   = {Bj{\"o}rn O. Roos},
  Pages                    = {413-421},
  Series                   = {Lecture Notes in Chemistry},
  Volume                   = {58},

  Doi                      = {10.1007/978-3-642-58150-2_8}
}

@InCollection{Barandiaran:92,
  Title                    = {Local properties of imperfect crystals},
  Author                   = {Z. Barandiar{\'a}n and L. Seijo},
  Booktitle                = {Computational Chemistry: {S}tructure, Interactions and Reactivity},
  Publisher                = {Elsevier},
  Year                     = {1992},

  Address                  = {Amsterdam, Netherlands},
  Editor                   = {S. Fraga},
  Pages                    = {435-461},
  Series                   = {Studies in Physical and Theoretical Chemistry},
  Volume                   = {77B}
}

@InCollection{Taylor:92a,
  Title                    = {Molecular Symmetry and Quantum Chemistry},
  Author                   = {Peter R. Taylor},
  Booktitle                = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher                = {Springer-Verlag},
  Year                     = {1992},

  Address                  = {Berlin, Germany},
  Editor                   = {Bj{\"o}rn O. Roos},
  Pages                    = {89-176},
  Series                   = {Lecture Notes in Chemistry},
  Volume                   = {58},

  Doi                      = {10.1007/978-3-642-58150-2_3}
}

@PhdThesis{Andersson:92e,
  Title                    = {Multiconfigurational perturbation theory},
  Author                   = {Kerstin Andersson},
  School                   = {Lunds Universitet},
  Year                     = {1992},

  Url                      = {https://urn.kb.se/resolve?urn=urn:nbn:se:kau:diva-21628}
}

@PhdThesis{Serrano:94th,
  Title                    = {Estudio te{\'o}rico del espectro electr{\'o}nico de sistemas org{\'a}nicos},
  Author                   = {Luis Serrano-Andr{\'e}s},
  School                   = {Universitat de Val{\`e}ncia},
  Year                     = {1994},

  Url                      = {https://www.educacion.es/teseo/mostrarRef.do?ref=133347}
}

@InCollection{Partridge:95,
  Title                    = {Electronic spectroscopy of diatomic molecules},
  Author                   = {Harry Partridge and Stephen R. Langhoff and Bauschlicher, Jr., Charles W.},
  Booktitle                = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
  Publisher                = {Kluwer Academic Publishers},
  Year                     = {1995},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {Stephen R. Langhoff},
  Pages                    = {209-260},
  Series                   = {Understanding Chemical Reactivity},
  Volume                   = {13},

  Doi                      = {10.1007/978-94-011-0193-6_6}
}

@InCollection{Peric:95,
  Title                    = {Theoretical Spectroscopy on Small Molecules: \emph{Ab initio} Investigations of Vibronic Structure, Spin--Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules},
  Author                   = {M. Peri{\'c} and B. Engels and S. D. Peyerimhoff},
  Booktitle                = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
  Publisher                = {Kluwer Academic Publishers},
  Year                     = {1995},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {Stephen R. Langhoff},
  Pages                    = {261-356},
  Series                   = {Understanding Chemical Reactivity},
  Volume                   = {13},

  Doi                      = {10.1007/978-94-011-0193-6_7}
}

@InCollection{Roos:95a,
  Title                    = {Theoretical Studies of the Electronic Spectra of Organic Molecules},
  Author                   = {Bj{\"o}rn O. Roos and Markus P. F{\"u}lscher and Per-{\AA}ke Malmqvist and Manuela Merch{\'a}n and Luis Serrano-Andr{\'e}s},
  Booktitle                = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
  Publisher                = {Kluwer Academic Publishers},
  Year                     = {1995},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {Stephen R. Langhoff},
  Pages                    = {357-438},
  Series                   = {Understanding Chemical Reactivity},
  Volume                   = {13},

  Doi                      = {10.1007/978-94-011-0193-6_8}
}

@InCollection{Lee:92,
  Title                    = {Achieving Chemical Accuracy with Coupled-Cluster Theory},
  Author                   = {Timothy J. Lee and Gustavo E. Scuseria},
  Booktitle                = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
  Publisher                = {Kluwer Academic Publishers},
  Year                     = {1995},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {Stephen R. Langhoff},
  Pages                    = {47-108},
  Series                   = {Understanding Chemical Reactivity},
  Volume                   = {13},

  Doi                      = {10.1007/978-94-011-0193-6_2}
}

@Manual{GAUSSIAN94,
  Title                    = {Gaussian 94 (Revision A.1)},

  Address                  = {Pittsburgh, PA, USA},
  Author                   = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and P. M. W. Gill and B. G. Johnson and M. A. Robb and J. R. Cheeseman and T. A. Keith and G. A. Petersson and Montgomery, Jr., J. A. and K. Raghavachari and M. A. Al-Laham and V. G. Zakrzewski and J. V. Ortiz and J. B. Foresman and J. Cioslowski and B. B. Stefanov and A. Nanayakkara and M. Challacombe and C. Y. Peng and P. Y. Ayala and W. Chen and M. W. Wong and J. L. Andres and E. S. Replogle and R. Gomperts and R. L. Martin and D. J. Fox and J. S. Binkley and D. J. Defrees and J. Baker and J. P. Stewart and M. Head-Gordon and C. Gonzalez and J. A. Pople},
  Organization             = {Gaussian, Inc.},
  Year                     = {1995},

  Publisher                = { Gaussian, Inc.,}
}

@Book{Hehre:95,
  Title                    = {Practical Strategies for Electronic Structure Calculations},
  Author                   = {Warren J. Hehre},
  Publisher                = {Wavefunction},
  Year                     = {1995},

  Address                  = {Irvine, CA, USA}
}

@InCollection{Roos:96b,
  Title                    = {Multiconfigurational Perturbation Theory: {A}pplications in Electronic Spectroscopy},
  Author                   = {Bj{\"o}rn O. Roos and Kerstin Andersson and Markus P. F{\"u}lscher and Per-{\AA}ke Malmqvist and Luis Serrano-Andr{\'e}s and Kristine Pierloot and Manuela Merch{\'a}n},
  Booktitle                = {New Methods in Computational Quantum Mechanics},
  Publisher                = {John Wiley \& Sons},
  Year                     = {1996},

  Address                  = {Hoboken, NJ, USA},
  Editor                   = {I. Prigogine and Stuart A. Rice},
  Pages                    = {213-331},
  Series                   = {Advances in Chemical Physics},
  Volume                   = {93},

  Doi                      = {10.1002/9780470141526.ch5}
}

@Misc{Schimmelpfennig:96,
  Title                    = {AMFI, an Atomic Mean-Field Spin-Orbit Integral program},

  Author                   = {B. Schimmelpfennig},
  HowPublished             = {Computer code},
  Note                     = {University of Stockholm},
  Year                     = {1996}
}

@InCollection{Seijo:99,
  Title                    = {The \emph{Ab Initio} Model Potential Method: {A} Common Strategy for Effective Core Potential and Embedded Cluster Calculations},
  Author                   = {Luis Seijo and Zoila Barandiar{\'a}n},
  Booktitle                = {Computational Chemistry: {R}eviews of Current Trends},
  Publisher                = {World Scientific},
  Year                     = {1999},

  Address                  = {Singapore},
  Editor                   = {Jerzy Leszczynski},
  Pages                    = {55-152},
  Volume                   = {4},

  Doi                      = {10.1142/9789812815156_0002}
}

@InCollection{casvb4,
  Title                    = {An Overview of the {CASVB} Approach to Modern Valence Bond Calculations},
  Author                   = {T. Thorsteinsson and D. L. Cooper},
  Booktitle                = {Quantum Systems in Chemistry and Physics. {V}ol. 1: {B}asic problems and models systems},
  Publisher                = {Kluwer Academic Publishers},
  Year                     = {2000},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {Alfonso Hern{\'a}ndez-Laguna and Jean Maruani and Roy McWeeny and Stephen Wilson},
  Pages                    = {303-326}
}

@InCollection{Roos:03a,
  Title                    = {Heavy Element Quantum Chemistry -- The Multiconfigurational Approach},
  Author                   = {Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist and Laura Gagliardi},
  Booktitle                = {Fundamental World of Quantum Chemistry. {V}ol. {II}},
  Publisher                = {Kluwer Academic Publishers},
  Year                     = {2003},

  Address                  = {Dordrecht, Netherlands},
  Editor                   = {Erkki J. Br{\"a}ndas and Eugene S. Kryachko},
  Pages                    = {425-442}
}

@PhdThesis{Ohrn:Thesis,
  Title                    = {Development and Application of a First Principle Molecular Model for Solvent Effects},
  Author                   = {Anders {\"O}hrn},
  School                   = {Lunds Universitet},
  Year                     = {2008},

  Address                  = {Theor. Chemistry, Chem. Center, P.O.B. 124,S-221 00 Lund, Sweden},

  Url                      = {http://www.lu.se/lup/publication/599170}
}

@Article{Hoyer:2014fk,
  Title                    = {Diabatization based on the dipole and quadrupole: {T}he {DQ} method},
  Author                   = {Hoyer, Chad E. and Xu, Xuefei and Ma, Dongxia and Gagliardi, Laura and Truhlar, Donald G.},
  Journal                  = jcp,
  Pages                    = {114104},
  Volume                   = {141},
  Year                     = {2014},
  Number                   = {11},

  Doi                      = {10.1063/1.4894472}
}

@Article{Subotnik:2008fk,
  Title                    = {Constructing diabatic states from adiabatic states: extending generalized {M}ulliken--{H}ush to multiple charge centers with {B}oys localization},
  Author                   = {Subotnik, Joseph E. and Yeganeh, Sina and Cave, Robert J. and Ratner, Mark A.},
  Journal                  = jcp,
  Pages                    = {244101},
  Volume                   = {129},
  Year                     = {2008},
  Number                   = {24},

  Doi                      = {10.1063/1.3042233}
}

@Article{Fatehi2012,
  Title                    = {Derivative Couplings with Built-In Electron-Translation Factors: {A}pplication to Benzene},
  Author                   = {Fatehi, Shervin and Subotnik, Joseph E.},
  Journal                  = jpcl,
  Pages                    = {2039-2043},
  Volume                   = {3},
  Year                     = {2012},
  Number                   = {15},

  Doi                      = {10.1021/jz3006173}
}

@Article{Maeda2010,
  Title                    = {Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors},
  Author                   = {Satoshi Maeda and Koichi Ohno and Keiji Morokuma},
  Journal                  = jctc,
  Pages                    = {1538-1545},
  Volume                   = {6},
  Year                     = {2010},
  Number                   = {5},

  Doi                      = {10.1021/ct1000268}
}

@Article{Stenrup2015,
  Title                    = {Constrained numerical gradients and composite gradients: {P}ractical tools for geometry optimization},
  Author                   = {Michael Stenrup and Roland Lindh and Fdez.{\@} Galv{\'a}n, Ignacio},
  Journal                  = jcc,
  Pages                    = {1698-1708},
  Volume                   = {36},
  Year                     = {2015},
  Number                   = {22},

  Doi                      = {10.1002/jcc.23987}
}

@Article{Molcas8,
  Title                    = {Molcas 8: {N}ew capabilities for multiconfigurational quantum chemical calculations across the periodic table},
  Author                   = {Francesco Aquilante and Jochen Autschbach and Rebecca K. Carlson and Liviu F. Chibotaru and Micka{\"e}l G. Delcey and De Vico, Luca and Fdez.{\@} Galv{\'a}n, Ignacio and Nicolas Ferr{\'e} and Luis Manuel Frutos and Laura Gagliardi and Marco Garavelli and Angelo Giussani and Chad E. Hoyer and Li Manni, Giovanni and Hans Lischka and Dongxia Ma and Per {\AA}ke Malmqvist and Thomas M{\"u}ller and Artur Nenov and Massimo Olivucci and Thomas Bondo Pedersen and Daoling Peng and Felix Plasser and Ben Pritchard and Markus Reiher and Ivan Rivalta and Igor Schapiro and Javier Segarra-Mart{\'\i} and Michael Stenrup and Donald G. Truhlar and Liviu Ungur and Alessio Valentini and Steven Vancoillie and Valera Veryazov and Victor P. Vysotskiy and Oliver Weingart and Felipe Zapata and Roland Lindh},
  Journal                  = jcc,
  Pages                    = {506-541},
  Volume                   = {37},
  Year                     = {2016},
  Number                   = {5},

  Doi                      = {10.1002/jcc.24221}
}

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  Volume                   = {93},
  Year                     = {1990},
  Number                   = {2},

  Doi                      = {10.1063/1.459170}
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@Article{Hammes-Schiffer1994,
  Title                    = {Proton transfer in solution: {M}olecular dynamics with quantum transitions},
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  Journal                  = jcp,
  Pages                    = {4657-4667},
  Volume                   = {101},
  Year                     = {1994},
  Number                   = {6},

  Doi                      = {10.1063/1.467455}
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@Article{Granucci2007,
  Title                    = {Critical appraisal of the fewest switches algorithm for surface hopping},
  Author                   = {Giovanni Granucci and Maurizio Persico},
  Journal                  = jcp,
  Pages                    = {134114},
  Volume                   = {126},
  Year                     = {2007},

  Articleid                = {134114},
  Number                   = {13},
  Pagetotal                = {11},

  Doi                      = {10.1063/1.2715585}
}

@Article{Plasser2014,
  Title                    = {New tools for the systematic analysis and visualization of electronic excitations. {I}. {F}ormalism.},
  Author                   = {Plasser, Felix and Wormit, Michael and Dreuw, Andreas},
  Journal                  = jcp,
  Pages                    = {024106},
  Volume                   = {141},
  Year                     = {2014},
  Number                   = {2},

  Doi                      = {10.1063/1.4885819}
}

@Article{Plasser2014b,
  Title                    = {New tools for the systematic analysis and visualization of electronic excitations. {II}. {A}pplications.},
  Author                   = {Plasser, Felix and B{\"a}ppler, Stefanie A. and Wormit, Michael and Dreuw, Andreas},
  Journal                  = jcp,
  Pages                    = {024107},
  Volume                   = {141},
  Year                     = {2014},
  Number                   = {2},

  Doi                      = {10.1063/1.4885820},
  Pmid                     = {25027998}
}

@Article{Martin2003,
  Title                    = {Natural transition orbitals},
  Author                   = {Martin, Richard L.},
  Journal                  = jcp,
  Pages                    = {4775-4777},
  Volume                   = {118},
  Year                     = {2003},
  Number                   = {11},

  Doi                      = {10.1063/1.1558471}
}

@Article{Plasser2015,
  Title                    = {Statistical analysis of electronic excitation processes: {S}patial location, compactness, charge transfer, and electron-hole correlation},
  Author                   = {Plasser, Felix and Thomitzni, Benjamin and B{\"a}ppler, Stefanie A. and Wenzel, Jan and Rehn, Dirk R. and Wormit, Michael and Dreuw, Andreas},
  Journal                  = jcc,
  Pages                    = {1609-1620},
  Volume                   = {36},
  Year                     = {2015},
  Number                   = {21},

  Doi                      = {10.1002/jcc.23975}
}

@Article{Bappler2014,
  Title                    = {Exciton analysis of many-body wave functions: {B}ridging the gap between the quasiparticle and molecular orbital pictures},
  Author                   = {B{\"a}ppler, Stefanie A. and Plasser, Felix and Wormit, Michael and Dreuw, Andreas},
  Journal                  = phra,
  Pages                    = {052521},
  Volume                   = {90},
  Year                     = {2014},
  Number                   = {5},

  Doi                      = {10.1103/PhysRevA.90.052521}
}

@Article{Plasser2012,
  Title                    = {Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations},
  Author                   = {Plasser, Felix and Lischka, Hans},
  Journal                  = jctc,
  Pages                    = {2777-2789},
  Volume                   = {8},
  Year                     = {2012},
  Number                   = {8},

  Doi                      = {10.1021/ct300307c}
}

@Misc{TheoDORE,
  Title                    = {{\sc TheoDORE}: a package for theoretical density, orbital relaxation, and exciton analysis},

  Author                   = {F. Plasser},

  Url                      = {http://theodore-qc.sourceforge.net/}
}

@Article{Plasser2016,
  Title                    = {Entanglement Entropy of Electronic Excitations},
  Author                   = {Felix Plasser},
  Journal                  = jcp,
  Pages                    = {194107},
  Volume                   = {144},
  Year                     = {2016},
  Number                   = {19},

  Doi                      = {10.1063/1.4949535}
}

@Article{Head-Gordon2003,
  Title                    = {Characterizing unpaired electrons from the one-particle density matrix},
  Author                   = {Head-Gordon, Martin},
  Journal                  = cpl,
  Pages                    = {508-511},
  Volume                   = {372},
  Year                     = {2003},
  Number                   = {3-4},

  Doi                      = {10.1016/S0009-2614(03)00422-6}
}

@Misc{libwfa,
  Title                    = {{\sc libwfa}: {W}ave-function analysis tool library for quantum chemical applications},

  Author                   = {F. Plasser and M. Wormit and S. A. Mewes and B. Thomitzni and A. Dreuw},

  Url                      = {https://github.com/libwfa/libwfa}
}

@Article{Molcas_libwfa,
  Title                    = {Detailed Wave Function Analysis for Multireference Methods: Implementation in the {Molcas} Program Package and Applications to Tetracene},
  Author                   = {Felix Plasser and Stefanie A. Mewes and Andreas Dreuw and Leticia Gonz{\'a}lez},
  Journal                  = jctc,
  Pages                    = {5343-5353},
  Volume                   = {13},
  Year                     = {2017},
  Number                   = {11},

  Doi                      = {10.1021/acs.jctc.7b00718}
}

@Article{Ungur2017,
  Title                    = {Ab initio Crystal Field for Lanthanides},
  Author                   = {Liviu Ungur and Liviu F. Chibotaru},
  Journal                  = cej,
  Pages                    = {3708-3718},
  Volume                   = {23},
  Year                     = {2017},
  Number                   = {15},

  Doi                      = {10.1002/chem.201605102}
}

@Article{Rudowicz1985,
  Title                    = {Transformation relations for the conventional ${O}^{k}_{q}$ and normalised ${O'}^{k}_{q}$ {S}tevens {O}perator {E}quivalents with $k=1$ to $6$ and $-k \le q \le k$},
  Author                   = {Czeslaw Rudowicz},
  Journal                  = jpcs,
  Pages                    = {1415},
  Volume                   = {18},
  Year                     = {1985},
  Number                   = {7},

  Doi                      = {10.1088/0022-3719/18/7/009}
}

@Article{Anderson1959,
  Title                    = {New Approach to the Theory of Superexchange Interactions},
  Author                   = {Philip W. Anderson},
  Journal                  = phr,
  Pages                    = {2-13},
  Volume                   = {115},
  Year                     = {1959},
  Month                    = {Jul},

  Doi                      = {10.1103/PhysRev.115.2},
  Issue                    = {1},
  Publisher                = {American Physical Society}
}

@InCollection{Anderson1963,
  Title                    = {Theory of Magnetic Exchange Interactions: {E}xchange in Insulators and Semiconductors},
  Author                   = {Philip W. Anderson},
  Booktitle                = {Solid State Physics},
  Publisher                = {Academic Press},
  Year                     = {1963},
  Editor                   = {Frederick Seitz and David Turnbull},
  Pages                    = {99-214},
  Volume                   = {14},

  Doi                      = {10.1016/S0081-1947(08)60260-X},
  ISSN                     = {0081-1947}
}

@Article{Lines1971,
  Title                    = {Orbital Angular Momentum in the Theory of Paramagnetic Clusters},
  Author                   = {M. E. Lines},
  Journal                  = jcp,
  Pages                    = {2977-2984},
  Volume                   = {55},
  Year                     = {1971},
  Number                   = {6},

  Doi                      = {10.1063/1.1676524}
}

@Article{Wouters2016,
  Title                    = {{DMRG-CASPT2} study of the longitudinal static second hyperpolarizability of all-trans polyenes},
  Author                   = {Wouters, Sebastian and Van Speybroeck, Veronique and Van Neck, Dimitri},
  Journal                  = jcp,
  Pages                    = {054120},
  Volume                   = {145},
  Year                     = {2016},
  Number                   = {5},

  Doi                      = {10.1063/1.4959817},
  Publisher                = {AIP Publishing}
}

@Article{Phung2016,
  Title                    = {Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: {A} Benchmark Study},
  Author                   = {Phung, Quan Manh and Wouters, Sebastian and Pierloot, Kristine},
  Journal                  = jctc,
  Pages                    = {4352--4361},
  Volume                   = {12},
  Year                     = {2016},
  Number                   = {9},

  Doi                      = {10.1021/acs.jctc.6b00714},
  Publisher                = {ACS Publications}
}

@Article{Nakatani2017,
  Title                    = {Density matrix renormalization group ({DMRG}) method as a common tool for large active-space {CASSCF/CASPT2} calculations},
  Author                   = {Nakatani, Naoki and Guo, Sheng},
  Journal                  = jcp,
  Pages                    = {094102},
  Volume                   = {146},
  Year                     = {2017},
  Number                   = {9},

  Doi                      = {10.1063/1.4976644},
  Publisher                = {AIP Publishing}
}

@Article{Carlson2015,
  Title                    = {Multiconfiguration Pair-Density Functional Theory: {A} Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re$_2$Cl$_8^{2-}$},
  Author                   = {Rebecca K. Carlson and Donald G. Truhlar and Laura Gagliardi},
  Journal                  = jctc,
  Pages                    = {4077},
  Volume                   = {11},
  Year                     = {2015},
  Number                   = {9},

  Doi                      = {10.1021/acs.jctc.5b00609}
}

