% $ this file belongs to the Molcas repository $
@STRING{aqc="Adv. Quant. Chem."}
@STRING{cccc="Collect. Czech. Chem. Commun."}
@STRING{cej="Chem. Eur. J."}
@STRING{chp="Chem. Phys."}
@STRING{cpl="Chem. Phys. Letters"}
@STRING{cr="Chem. Rev."}
@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{jmbiol="J. Mol. Biol."}
@STRING{jmstruc="J. Mol. Struc."}
@STRING{jpb="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{man="Manuscript"}
@STRING{mp="Mol. Phys."}
@STRING{om="Organometallics"}
@STRING{pac="Pure \& Appl. Chem."}
@STRING{pcps="Progr. Colloid Polym. Sci."}
@STRING{phra="Phys. Rev. A"}
@STRING{phrl="Phys. Rev. Letters"}
@STRING{ps="Physica Scripta"}
@STRING{sub="Submitted"}
@STRING{tca="Theor. Chim. Acta"}
@STRING{cp="Chem. Phys."}
@STRING{teo="J. Mol. Struct. Theochem"}
@ARTICLE{Almlof:86,
         AUTHOR  =  "Alml{\"o}f, J. and Taylor, P. R.",
         TITLE   =  {General contraction of Gaussian basis sets.
                    {I. A}tomic natural orbitals for first- and second row atoms},
         JOURNAL =  jcp,
         YEAR    =  1986,
         VOLUME  =  "86",
         PAGES   =  "4070"}
@ARTICLE{Raffenetti:73,
         AUTHOR  =  "R. C. Raffenetti",
         TITLE   =  " ",
         JOURNAL =  jcp, 
         YEAR    =  1973,
         VOLUME  =  "58",
         PAGES   =  "4452"}
%
% PAM starts adding
%
@ARTICLE{Malmqvist:86,
         AUTHOR  =  "Malmqvist, P.-{\AA}.",
         TITLE   =  "Calculation of Transition Density Matrices by Non-Unitary Orbital
                     Transformations",
         JOURNAL =  ijqc,
         YEAR    =  1986,
         VOLUME  =  "30",
         PAGES   =  "479"}
@ARTICLE{Malmqvist:89,
         AUTHOR  =  "Malmqvist, P.-{\AA}. and Roos, B. O.",
         TITLE   =  "The {CASSCF} State Interaction Method",
         JOURNAL =  cpl,
         YEAR    =  1989,
         VOLUME  =  "155",
         PAGES   =  "189"}
@ARTICLE{Roos:72,
         AUTHOR  =  "Roos, B. O.",
         TITLE   =  "A New Method for Large-Scale {CI} Calculations",
         JOURNAL =  cpl,
         YEAR    =  1972,
         VOLUME  =  "15",
         PAGES   =  "153"}
@ARTICLE{Shavitt:77,
         AUTHOR  =  "Shavitt, I.", 
         JOURNAL =  ijqc,
         YEAR    =  1977,
         VOLUME  =  "S11",
         PAGES   =  "131"}
@ARTICLE{Shavitt:78,
         AUTHOR  =  "Shavitt, I.", 
         JOURNAL =  ijqc,
         YEAR    =  1978,
         VOLUME  =  "S12",
         PAGES   =  "5"}
@ARTICLE{Siegbahn:80,
         AUTHOR  =  "Siegbahn, P. E. M.", 
         JOURNAL =  jcp,
         YEAR    =  1980,
         VOLUME  =  "72",
         PAGES   =  "1647"}
@ARTICLE{Ahlrichs:85,
         AUTHOR  =  "Ahlrichs, R. and Scharf, P. and Ehrhardt, C",
         TITLE   = {The coupled pair functional (CPF). A size consistent
                 modification of the CI(SD) based on an energy functional},
         JOURNAL =  jcp,
         YEAR    =  1985,
         VOLUME  =  "82",
         PAGES   =  "890"}
@ARTICLE{Chong:86,
         AUTHOR  =  "Chong, {D.~P.} and Langhoff, {S.~R.}",
         TITLE   = {A modified coupled-pair functional approach},
         JOURNAL =  jcp,
         YEAR    =  1986,
         VOLUME  =  "84",
         PAGES   =  "5606"}
@ARTICLE{Gdanitz:88,
         AUTHOR  =  "Gdanitz, {R.~J.} and Ahlrichs, R.",
         TITLE   = {The averaged coupled-pair functional (ACPF):
                      a size-extensive modification of MR CI(SD)},
         JOURNAL =  cpl,
         YEAR    =  1988,
         VOLUME  =  "143",
         PAGES   =  "413"}
@ARTICLE{Andersson:90,
         AUTHOR  =  "Andersson, K. and Malmqvist, P.-{\AA}. and Roos, B. O.
                     and Sadlej, {A.~J.} and Wolinski, K.",
         TITLE   =  "Second-Order Perturbation Theory with a {CASSCF} Reference Function",
         JOURNAL =  jpc, 
         YEAR    =  1990,
         VOLUME  =  "94",
         PAGES   =  "5483"}
@ARTICLE{Andersson:92a,
         AUTHOR  =  "Andersson, K. and Malmqvist, P.-{\AA}. and Roos, B. O.",
         TITLE   =  "Second-Order Perturbation Theory with a Complete Active Space Self-Consistent 
                    Field Reference Function",
         JOURNAL =  jcp, 
         YEAR    =  1992,
         VOLUME  =  "96",
         PAGES   =  "1218"}
@ARTICLE{Andersson:93a,
         AUTHOR  =  "Andersson, K. and Roos, B. O.",
         TITLE   =  "Multiconfigurational Second-Order Perturbation Theory: {A} Test of 
				Geometries and Binding Energies",
         JOURNAL =  ijqc,   
         YEAR    =  1993,
         VOLUME  =  "45",
         PAGES   =  "591"}
@ARTICLE{Serrano:93e,
         AUTHOR  =  "Serrano-{A}ndr{\'e}s, L. and Merch{\'a}n, M. and F{\"u}lscher, M. P. and 
				Roos, B. O.",
         TITLE   =  "A Theoretical Study of the Electronic Spectrum of Thiophene",
         JOURNAL =  cpl, 
         YEAR    =  1993,
         VOLUME  =  "211",
         PAGES   =  "125"}
@PHDTHESIS{Andersson:92e,
         AUTHOR  =  "Andersson, K.",
         TITLE   =  "Multiconfigurational Perturbation Theory",
         YEAR    =  1992,
         SCHOOL  =  "University of Lund",
         ADDRESS =  "Theor. Chemistry, Chem. Center, P.O.B. 124,S-221 00 Lund, Sweden"}
@ARTICLE{Andersson:95a,
         AUTHOR  =  "Andersson, K.",
         TITLE   =  "Different Forms of the Zeroth-Order {H}amiltonian in Second-Order
				Theory with a Complete Active Space Self-Consistent Field Reference 
				Function",
         JOURNAL =  tca,
         YEAR    =  1995,
         VOLUME  =  "91",
         PAGES   =  "31"}
@ARTICLE{Huzinaga:87,
         AUTHOR  =  "S. Huzinaga and L. Seijo and Z. Barandiar\'{a}n and 
                     M. Klobukowski",
         TITLE   =  "The Ab Initio Model Potential Method. Main Group Elements",
         JOURNAL =  jcp,
         YEAR    =  1987,
         VOLUME  =  "86",
         PAGES   =  "2132"}
@ARTICLE{Barandiaran:90,
         AUTHOR  =  "Z. Barandiar\'{a}n and L. Seijo and S. Huzinaga",
         TITLE   =  "The Ab Initio Model Potential Method. Second Series Transition Metals",
         JOURNAL =  jcp,
         YEAR    =  1990,
         VOLUME  =  "93",
         PAGES   =  "5843"}
@ARTICLE{Barandiaran:88,
         AUTHOR  =  "Z. Barandiar\'{a}n and L. Seijo",
         TITLE   =  "The Ab Initio Model Potential Representation of the Crystalline Environment.
                     Theoretical Study at the Local Distortion on NaCl:Cu$^+$",
         JOURNAL =  jcp,
         YEAR    =  1988,
         VOLUME  =  "89",
         PAGES   =  "5739"}
@INCOLLECTION{Barandiaran:92,
         AUTHOR  =  "Z. Barandiar\'{a}n and L. Seijo",
         EDITOR  =  "S. Fraga",
         BOOKTITLE   =  "Computational Chemistry: Structure, Interactions and 
                     Reactivity",
         PAGES   =  "435--461",
         PUBLISHER= "Elsevier",
         YEAR    =  1992,
         VOLUME  =  "77B", 
         SERIES  =  "Studies in Physical and Theoretical Chemistry",
         ADDRESS =  "Amsterdam"}
@ARTICLE{Pascual:93,
         AUTHOR  =  "J. L. Pascual and L. Seijo and Z. Barandiar\'{a}n",
         TITLE   =  "Ab Initio Model Potential Study of Environmental Effects on the Jahn-Teller
                     Parameters of Cu$^{2+}$ and Ag$^{2+}$ Impurities in MgO, CaO, and SrO Hosts",
         JOURNAL =  jcp,
         YEAR    =  1993,
         VOLUME  =  "98",
         PAGES   =  "9715"}
@ARTICLE{Phillips:59,
         AUTHOR  =  "J. C. Phillips and L. Kleinman",
         TITLE   =  "New Method for Calculating Wave Functions in Crystal and Molecules",
         JOURNAL =  "Phys.\ Rev.",
         YEAR    =  1959,
         VOLUME  =  "116",
         PAGES   =  "287"}
@MISC{Huzinaga:71,
         AUTHOR  =  "S. Huzinaga and A. A. Cantu",
         NOTE    =  "J. Chem. Phys. {\bf 55}, 5543 (1971);
                     S. Huzinaga, D. McWilliams, and A. A. Cantu,
                     Adv. Quantum Chem. {\bf 7}, 187 (1973).  "}
@ARTICLE{anoIV,          
         AUTHOR  =  "K. Pierloot and B. Dumez and P.-O. Widmark and B. O. Roos",
         TITLE   =  "Density Matrix Averaged Atomic Narural Orbital ({ANO}) Basis Sets for
                                Correlated Molecular Wave Functions. {IV. M}edium Size Basis Sets for 
                                the Atoms {H--Kr}.",
         JOURNAL =  tca,   
         YEAR    =  1995,
         VOLUME  =  "90",
         PAGES   =  "87"}
@ARTICLE{anoI,
         AUTHOR  =  "P.-O. Widmark and P.-{\AA}. Malmqvist and B. O. Roos",
         TITLE   =  "Density Matrix Averaged Atomic Natural Orbital ({ANO}) Basis Sets for
                                Correlated Molecular Wave Functions.
                    {I.} {F}irst Row Atoms ",
         JOURNAL =  tca,
         YEAR    =  1990,
         VOLUME  =  "77",
         PAGES   =  "291"}
@ARTICLE{anoII,
         AUTHOR  =  "P.-O. Widmark and B. J. Persson and B. O. Roos",
         TITLE   =  "Density Matrix Averaged Atomic Natural Orbital ({ANO}) Basis Sets for
                                Correlated Molecular Wave Functions. {II}. {S}econd Row Atoms",
         JOURNAL =  tca,
         YEAR    =  1991,
         VOLUME  =  "79",
         PAGES   =  "419"}
@ARTICLE{anoIII,
         AUTHOR  = "R. Pou-Am\'erigo and M. Merch\'an and I. Nebot-Gil and
                    P.-O. Widmark and B. O. Roos",
         TITLE   =  "Density matrix averaged atomic natural orbital {(ANO)}
                     basis sets for correlated molecular wave functions
                     {III.} {F}irst row transition metal atoms",
         JOURNAL =  tca,
         YEAR    =  1995,
         VOLUME  =  "92",
         PAGES   =  "149"}
@ARTICLE{polI,
         AUTHOR  = "A.J.~Sadlej",
         TITLE   = "Medium-Size Polarized Basis Sets for High-Level Correlated Calculations
                    of Molecular Electric Properties",
         JOURNAL = cccc,
         YEAR    =  1988,
         VOLUME  =  "53",
         PAGES   =  "1995"}
@ARTICLE{polII,
         AUTHOR  =  "A. J. Sadlej",
         TITLE   =  "Medium-size Polarized Basis Sets for High-Level-Correlated Calculations
                    of Molecular Electric Properties. {II}. {S}econd-Row Atoms: {S}i through
                                {Cl}.",
         JOURNAL =  tca,
         YEAR    =  1991,
         VOLUME  =  "79",
         PAGES   =  "123"}
@ARTICLE{polIII,
         AUTHOR  =  "A. J. Sadlej and M. Urban",
         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})",
         JOURNAL =  jmstruc,
         YEAR    =  1991,
         VOLUME  =  "234",
         PAGES   =  "147"}
@ARTICLE{polIV,
         AUTHOR  =  "A. J. Sadlej",
         TITLE   =  "Medium-Sized Polarized Basis Sets for High-Level-Correlated Calculations
                                of Molecular Electric Properties. {IV}. {T}hird-Row Atoms: {G}e through
                                {Br}.",
         JOURNAL =  tca,
         YEAR    =  1991,
         VOLUME  =  "81",
         PAGES   =  "45"}
@ARTICLE{polV,
         AUTHOR  =  "A. J. Sadlej",
         TITLE   =  "Medium-Size Polarized Basis Sets for High-Level-Correlated
                    Calculations of Molecular Electric Properties. {V. F}ourth-Row Atoms:
                                {Sn through I}",
         JOURNAL =  tca,
         YEAR    =  1992,
         VOLUME  =  "81",
         PAGES   =  "339"}
@ARTICLE{polVI,
         AUTHOR  =  "V. Kell{\"o} and A. J. Sadlej",
         TITLE   =  "Estimates of Relativistic Contributions to Molecular Properties",
         JOURNAL =  jcp,
         YEAR    =  1990,
         VOLUME  =  "93",
         PAGES   =  "8122"}
@ARTICLE{polVII,
         AUTHOR  =  "A. J. Sadlej and M. Urban",
         TITLE   =  "Mutual Dependence of Relativistic and Electron Correlation Contributions
                    of Molecular Properties: The Dipole Moment of {AgH}",
         JOURNAL =  cpl,
         YEAR    =  1991,
         VOLUME  =  "176",
         PAGES   =  "293"}
@ARTICLE{seward,
         AUTHOR  =  "R. Lindh and U. Ryu and B. Liu",
         TITLE   =  "The Reduced Multiplication Scheme of the {R}ys Quadrature and New
                                Recurrence Relations for Auxiliary Function Based Two-Electron Integral
                                Evaluation",
         JOURNAL =  jcp,
         YEAR    =  1991,
         VOLUME  =  "95",
         PAGES   =  "5889"}
@ARTICLE{dcf, 
         AUTHOR  =  "E.R.~Davidson",
         TITLE   =  "Use of Double Cosets in Constructing Integrals Over Symmetry Orbitals",
         JOURNAL =  jcp,
         YEAR    =  1975,
         VOLUME  =  "62",
         PAGES   =  "400"}
@ARTICLE{HMF,
         AUTHOR  = "R. Lindh and A. Bernhardsson and G. Karlstr{\"o}m and P.-{\AA}. Malmqvist",
         TITLE   =  "On the Use of a {Hessian} Model Function in Molecular Geometry 
                                Optimizations",
         JOURNAL =  cpl,
         YEAR    =  1995,
         VOLUME  =  "241",
         PAGES   =  "423"}
@ARTICLE{Alaska,
         AUTHOR  =  "R. Lindh",
         TITLE   =  "The Reduced Multiplication Scheme of the {Rys-Gauss} Quadrature for
                                1st Order Integral Derivatives",
         JOURNAL =  tca,
         YEAR    =  1993,
         VOLUME  =  "85",
         PAGES   =  "423"}
@ARTICLE{Meyer1,
         AUTHOR  =  "M.J.D.~Powell",
         TITLE   =  "Recent Advances in Unconstrained Optimization. Mathematical Programming",
         JOURNAL =  "Math. Prog.",
         YEAR    =  1971,
         VOLUME  =  "1",
         PAGES   =  "26"}
@BOOK{Meyer2,
       AUTHOR    =  "R.~Fletcher",
       TITLE = "Practical Methods of optimization",
       YEAR      =  1981,
       PUBLISHER = "Wiley",
       ADDRESS   = "New York"}
@ARTICLE{BFGS1,
         AUTHOR  =  "C.G.~Broyden",
         TITLE   =  "The Convergence of a Class of Double-Rank Minimization Algorithms. 
                     The New Algorithm",
         JOURNAL =  "J. Inst. Math. Appl.",
         YEAR    =  1970,
         VOLUME  =  "6",
         PAGES   =  "222"}
@ARTICLE{BFGS2,
         AUTHOR  =  "R.~Fletcher",
         TITLE   =  "A New Approach to Variable Metric Algorithms",
         JOURNAL =  "Comp. J.",
         YEAR    =  1970,
         VOLUME  =  "13",
         PAGES   =  "317"}
@ARTICLE{BFGS3,
         AUTHOR  =  "D.~Goldfarb",
         TITLE   =  "A Family of Variable-Metric Methods Derived by Variational Means",
         JOURNAL =  "Math. Comp.",
         YEAR    =  1970,
         VOLUME  =  "24",
         PAGES   =  "23"}
@ARTICLE{BFGS4,
         AUTHOR  =  "D.F.~Shanno",
         TITLE   =  "Conditioning of Quasi-Newtonian Methods for Function Minimization",
         JOURNAL =  " Math. Comp.",
         YEAR    =  1970,
         VOLUME  =  "24",
         PAGES   =  "647"}
@ARTICLE{gdiis,
         AUTHOR  =  "P.~Cs\'asz\'ar and P.~Pulay",
         TITLE   =  "Geometry Optimization by Direct Inversion in the Iterative Subspace",
         JOURNAL =  "J.~of~Mol.~Struct.",
         YEAR    =  1984,
         VOLUME  =  "114",
         PAGES   =  "31"}
@ARTICLE{c2-diis,
         AUTHOR  =  "H.~Sellers",
         TITLE   =  "The C$^2$-DIIS Convergence Acceleration Algorithm",
         JOURNAL =  "Int. J. Quantum Chem.",
         YEAR    =  1993,
         VOLUME  =  "45",
         PAGES   =  "31"}
@ARTICLE{diis1,
         AUTHOR  =  "P.~Pulay",
         TITLE   =  "Convergence Acceleration of Iterative Sequences. The Case of SCF Iterations",
         JOURNAL =  "Chem. Phys. Lett.",
         YEAR    = 1980,
         VOLUME  =  "73",
         PAGES   =  "393"}
@ARTICLE{diis2,
         AUTHOR  =  "P.~Pulay",
         TITLE   =  "Improved SCF Convergence Acceleration",
         JOURNAL =  "J. Comp. Chem.",
         YEAR    = 1982,
         VOLUME  =  "3",
         PAGES   =  "556"}
@ARTICLE{bp-update,
         AUTHOR  =  "J.E. Dennis and R.R. Schnabel",
         TITLE   =  "Least Change Secant Updates for Quasi-Newtonian Methods",
         JOURNAL =  "SIAM Rev.",
         YEAR    = 1979,
         VOLUME  =  "21",
         PAGES   =  "443"}
@ARTICLE{rf,
         AUTHOR  =  "A. Banerjee and N. Adams and J. Simons and R. Shepard",
         TITLE   =  "Search for Stationary Points on Surfaces",
         JOURNAL =  jpc,
         YEAR    = 1985,
         VOLUME  =  "89",
         PAGES   =  "52"}
@ARTICLE{rs-rf,
         AUTHOR  =  "E. Besal{\'u} and J. M. Bofill",
         TITLE   =  "On the automatic restricted-step rational-function-optimization method",
         JOURNAL =  tca,
         YEAR    = 1998,
         VOLUME  =  "100",
         PAGES   =  "265"}
@ARTICLE{nric1,
         AUTHOR  =  "C. Peng and P. Y. Ayala and H. B. Schlegel and M. J. Frisch",
         TITLE   =  "Using Redundant Internal Coordinates to Optimize Equilibrium
                     Geometries and Transition States",
         JOURNAL = jcc,
         YEAR    = 1996,
         VOLUME  =  "17",
         PAGES   =  "49"}
@ARTICLE{nric2,
         AUTHOR  =  "P. Pulay and G. Fogarasi",
         TITLE   =  "Geometry Optimization in Redundant Internal Coordinates",
         JOURNAL = jcp,
         YEAR    = 1992,
         VOLUME  =  "96",
         PAGES   =  "2856"}
@ARTICLE{nric3,
         AUTHOR  =  "J. Baker and A. Kessi and B. Delley",
         TITLE   =  "The Generation and Use of Localized Internal Coordinates in Geometry Optimization",
         JOURNAL = jcp,
         YEAR    = 1996,
         VOLUME  =  "105",
         PAGES   =  "192"}
@ARTICLE{msp,
         AUTHOR  =  "J. M. Bofill",
         TITLE   =  "Updated Hessian Matrix and the Restricted Step Method for Locating Transition
                     Structures",
         JOURNAL = jcc,
         YEAR    = 1994,
         VOLUME  =  "15",
         PAGES   =  "1"}
@ARTICLE{Baker,
         AUTHOR  =  "J. Baker",
         TITLE   =  "Techniques for Geometry Optimization: A Comparison of Cartesian and Natural
                     Internal Coordinates",
         JOURNAL = jcc,
         YEAR    = 1993,
         VOLUME  =  "14",
         PAGES   =  "1085"}
@INCOLLECTION{Schlegel_Hessian,
         AUTHOR  =  "H. B. Schlegel",
         TITLE   =  "Optimization of Equilibrium Geometries and Transition Structures",
         BOOKTITLE = "Advances in Chemical Physics;  Ab Initio Methods in Quantum Chemistry - {I}",
         PUBLISHER = "{John Wiley \& Sons Ltd.}",
         YEAR    =  1987,
         EDITOR  =  "K. P. Lawley",
         CHAPTER =  "69",
         PAGES   =  "249",
         ADDRESS =  "Chichester, {E}ngland"}
@ARTICLE{mfrf,
         AUTHOR  =  "C. J.Cerjan and W. H. Miller",
         TITLE   =  "On Finding Transition States",
         JOURNAL = jcp,
         YEAR    = 1981,
         VOLUME  =  "75",
         PAGES   =  "2800"}
@article{hwrs,
         AUTHOR  = {R. Lindh and A. Bernhardsson and M. Sch\"{u}tz},
         TITLE   = "Force-Constant Weighted Redundant Coordinates in Molecular Geometry Optimizations",
         Journal = "Chem.~Phys.~Letters",
         YEAR    = 1999,
         Volume  ={303},
         PAGES   = {567}}
%
% Roland Lindh ends adding
%
%
% MGS additions start
%
@ARTICLE{AlmlofFaegriKorsell_DirSCF,
         AUTHOR  = "J. Alml{\"o}f and K. Faegri, Jr. and K. Korsell",
         TITLE   = "",
         JOURNAL = jcc,
         YEAR    = 1982,
         VOLUME  = "3",
         PAGES   = "385"}
@ARTICLE{FischerAlmloef_OrbRot,
         AUTHOR  = "T.H. Fischer and J. Alml{\"o}f",
         TITLE   = "",
         JOURNAL = jpc,
         YEAR    = 1992,
         VOLUME  = "96",
         PAGES   = "9768"}
@ARTICLE{Karlstroem_SCFdyndumping,
         AUTHOR  = "G. Karlstr{\"o}m",
         TITLE   = "",
         JOURNAL = cpl,
         YEAR    = 1979,
         VOLUME  = "67",
         PAGES   = "348"}
@ARTICLE{Sellers_C2DIIS,
         AUTHOR  = "G. Karlstr{\"o}m",
         TITLE   = "",
         JOURNAL = ijqc,
         YEAR    = 1993,
         VOLUME  = "45",
         PAGES   = "31"}
@ARTICLE{HaeserAhlrichs_SCFprescreening,
         AUTHOR  = "M. H{\"a}ser and R. Ahlrichs",
         TITLE   = "",
         JOURNAL = jcc,
         YEAR    = 1989,
         VOLUME  = "10",
         PAGES   = "104"}
@ARTICLE{CremerGauss_SCFprescreening,
         AUTHOR  = "D. Cremer and J. Gauss",
         TITLE   = "",
         JOURNAL = jcc,
         YEAR    = 1986,
         VOLUME  = "7",
         PAGES   = "274"}
@ARTICLE{SchuetzLindh_DPMP2,
         AUTHOR  = "M. Sch{\"u}tz and R. Lindh",
         JOURNAL = tca,
         YEAR    = 1997,
         VOLUME  = "95",
         PAGES   = "13"}
%
% MGS additions ends
%
%
% Pavel additions starts
%
@ARTICLE{ccsd_kno,
         AUTHOR  = "P. J. Knowles and C. Hampel and H. J. Werner",
         JOURNAL = jcp,
         YEAR    = 1993,
         VOLUME  = "99",
         PAGES   = "5219"}
@ARTICLE{ccsd_neo1,
         AUTHOR  = "P. Neogr\'{a}dy and M. Urban and I. Huba\v{c}",
         JOURNAL = jcp,
         YEAR    = 1992,
         VOLUME  = "97",
         PAGES   = "5074"}
@ARTICLE{ccsd_neo2,
         AUTHOR  = "P. Neogr\'{a}dy and M. Urban and I. Huba\v{c}",
         JOURNAL = jcp,
         YEAR    = 1994,
         VOLUME  = "100",
         PAGES   = "3706"}
@ARTICLE{t3_urban,
         AUTHOR  = "M. Urban and J. Noga and S. J. Cole and R. J. Bartlett",
         JOURNAL = jcp,
         YEAR    = 1985,
         VOLUME  = "83",
         PAGES   = "4041"}
@ARTICLE{t3_ragh,
         AUTHOR  = "K. Raghavachari and G. W. Trucks and J. A. Pople and M. Head-Gordon",
         JOURNAL = cpl,
         YEAR    = 1989,
         VOLUME  = "157",
         PAGES   = "479"}
%
% Pavel additions ends
%
%
% Markus refs
%
@ARTICLE{raspek,
         AUTHOR  = "P.-{\AA}. Malmqvist and A. Rendell and B. O. Roos",
         JOURNAL = jpc,
         YEAR    = 1990,
         VOLUME  = "94",
         PAGES   = "5477"}
@ARTICLE{caspek1,
         AUTHOR  = "B. O. Roos and P. R. Taylor and P. E. M. Siegbahn",
         JOURNAL = cp,
         YEAR    = 1980,
         VOLUME  = "48",
         PAGES   = "157"}
@ARTICLE{caspek2,
         AUTHOR  = "P. E. M. Siegbahn and J. Alml{\"o}f and J. Heiberg and B. O. Roos",
         JOURNAL = jcp,
         YEAR    = 1981,
         VOLUME  = "74",
         PAGES   = "2384"}
@ARTICLE{caspek3,
         AUTHOR  = "B. O. Roos",
         JOURNAL = ijqc,
         YEAR    = 1980,
         VOLUME  = "S14",
         PAGES   = "175"}
@ARTICLE{rasdet, 
         AUTHOR  = "J. Olsen and B. O. Roos and P. J{\o}rgensen and H. J. Aa. Jensen",
         JOURNAL = jcp,
         YEAR    = 1985,
         VOLUME  = "89",
         PAGES   = "2185"}
@MANUAL{GAUSSIAN94, 
         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  J.~A.~Montgomery and
                  K.~Raghavachari
                  and
                  M.~A.~Al-Laham and  V.~G.~Zakrzewski and  J.~V.~Ortiz and
                  J.~B.~Forseman 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.~J.~P.~Stewart and  M.~Head-Gordon and  C.~Gonzalez and
                  J.~A.~Pople",
         TITLE = "Gaussian 94 (Revision A.1)",
         publisher = " Gaussian, Inc.,",
         year = "1995"}
@ARTICLE{Bernhardsson:99a,
         AUTHOR  =  "A. Bernhardsson and R. Lindh and J. Olsen and M. F{\"u}lscher",
         TITLE   =  "A Direct Implementation of the Second-Order Derivatives of Multiconfigurational {SCF} Energies and an Analysis of the 
                    Preconditioning the Associated Response Equation",
         JOURNAL =  mp, 
         YEAR    =  1999,
         VOLUME  =  "96",
         PAGES   =  "617--628"}
@ARTICLE{Bernhardsson:00a,
         AUTHOR  =  "A. Bernhardsson and N. Forsberg and P.-{\AA}. Malmqvist and B. O. Roos and L. Serrano-Andr{\'e}s",
         TITLE   =  "A Theoretical Study of the $^1{B}_{2u}$ and $^1{B}_{1u}$ Vibronic Bands in Benzene",
         JOURNAL =  jcp, 
         YEAR    =  2000,
         VOLUME  =  "112",
         PAGES   =  "2798--2809"}
@article{Wittborn:95,
         author  = {C. Wittborn and U. Wahlgren},
         title   = "New relativistic effective core potentials for heavy elements",
         journal = "Chem. Phys.",
         volume  = "201",
         pages   = "357",
         year    = 1995}      
@article{Rakowitz:99a,
         author  = {F. Rakowitz and C. M. Marian and L. Seijo and U. Wahlgren},
         title   = "Spin-free relativistic no-pair {\it ab initio\/} core
                    model potentials and valence basis sets for the transition metal
                    elements {S}c to {H}g. {P}art {I}",
         journal = "J. Chem. Phys.",
         volume  = "110",
         pages   = "3678",
         year    = 1999}                                  
@article{Rakowitz:99b,
         author  = {F. Rakowitz and C. M. Marian and L. Seijo},
         title   = "Spin-free relativistic no-pair {\it ab initio\/} core
                    model potentials and valence basis sets for the transition metal
                    elements {S}c to {H}g. {P}art {I}{I}",
         journal = "J. Chem. Phys.",
         volume  = "111",
         pages   = "10436",
         year    = 1999}                                  
@article{Hay:1985a,
         author  ={P. J. Hay and W. R. Wadt},
         title   ="Ab Initio effective core potentials for molecular calculations.
                   Potentials for the transition metal atoms Sc-Hg",
         journal ="J. Chem. Phys.",
         volume  ="82",
         pages   ="270",
         year    =1985}
@article{Hay:1985b,
         author  ={P. J. Hay and W. R. Wadt},
         title   ="Ab Initio effective core potentials for molecular calculations.
                   Potentials for main group elements Na-Bi",
         journal ="J. Chem. Phys.",
         volume  ={82},
         pages   ={284},
         year    =1985}
@article{Hay:1985c,
         author  ={P. J. Hay and W. R. Wadt},
         title   ="Ab Initio effective core potentials for molecular calculations.
                   Potentials for K to Au including the outermost core orbitals",
         journal ="J. Chem. Phys.",
         volume  ="82",
         pages   ="299",
         year    =1985}
@article{Pelissier:1988,
         author = {M. Pelissier and N. Komiha and J.-P. Daudey}, 
         title  = " ",
         journal=" J. Comp. Chem.",
         volume = "9",
         pages  = "298",
         year   = 1988}
@article{ECP:1,
        author  ={P. Fuentealba and H. Preuss and H. Stoll and L. v. Szentpaly},
        journal ="Chem. Phys. Lett.",
        volume  ="89", 
        pages   ="418", 
        year    =1982}
@article{ECP:2,
        author  ={P. Fuentealba and L. v. Szentpaly and H. Preuss and H. Stoll},
        journal ="J. Phys. B",
        volume  ="18", 
        pages   ="1287",
        year    =1985} 
@article{ECP:3,
        author  ={G. Igel-Mann and H. Stoll and H. Preuss}, 
        journal ="Mol. Phys.",
         volume ="65", 
        pages   ="1321",
        year    =1988} 
@article{ECP:4,
        author  ={A. Bergner and M. Dolg and W. Kuechle and H. Stoll and H. Preuss},
        journal ="Mol. Phys.",
         volume ="80", 
        pages   ="1431",
        year    =1993} 
@article{ECP:5,
        author  ={P. Fuentealba and H. Stoll and L. v. Szentpaly and P. Schwerdtfeger and H. Preuss},
        journal ="J. Phys. B",
         volume ="16", 
        pages   ="1323",
        year    =1983} 
@article{ECP:6,
        author  ={M. Kaupp and P. v. R. Schleyer and H. Stoll and H. Preuss},
        journal ="J. Chem. Phys.",
         volume ="94", 
        pages   ="1360",
        year    =1991} 
@article{ECP:7,
        author  ={M. Dolg and U. Wedig and H. Stoll and H. Preuss}, 
        journal =" J. Chem. Phys.",
        volume  ="86", 
        pages   ="866",
        year    =1987} 
@incollection{ECP:8,
        author  ={U. Wedig and  M. Dolg and H. Stoll and H. Preuss},
        booktitle="Quantum Chemistry:
                   The Challenge of Transition Metals and Coordination Chemistry",
        editor  ="A. Veillard",
        pages   =  "79",
        publisher = "{Reidel}",
        year    =  1986,
        address =  "Dordrecht"}
@article{ECP:9,
        author  ={L. v. Szentpaly and P. Fuentealba and H. Preuss and H. Stoll},
        journal ="Chem. Phys. Lett.",
        volume  ="93", 
        pages   ="555",
        year    =1982} 
@article{ECP:10,
         author  ={D. Andrae and U. Haeussermann and M. Dolg and H. Stoll and H. Preuss},
         journal ="Theor. Chim. Acta",
         volume  ="77", 
        pages    ="123",
        year     =1990} 
@article{ECP:11,
         author  ={H. Stoll and P. Fuentealba and P. Schwerdtfeger and J. Flad and L. v. Szentpaly and H. Preuss}, 
         journal ="J. Chem. Phys.",
         volume  ="81", 
         pages   ="2732",
         year    =1984} 
@article{ECP:12,
         author  ={W. Kuechle and M. Dolg and H. Stoll and H. Preuss}, 
         journal ="Mol. Phys.",
         volume  ="74", 
         pages   ="1245",
         year    =1991}  
@UNPUBLISHED{ECP:13,
         AUTHOR  =  "G. Igel-Mann",
	 YEAR    =  1987,
	 NOTE   = "Thesis, Univeristy of Stuttgart, Germany"}  
@article{ECP:14,
         author  ={M. Dolg and H. Stoll and H. Preuss}, 
         journal ="Theor. Chim. Acta",
         volume  ="85", 
         pages   ="441",
         year    =1993} 
@article{ECP:15,
         author  ={M. Dolg and H. Stoll and H. Preuss}, 
         journal ="J. Chem. Phys.",
         volume  ="90", 
         pages   ="1730",
         year    =1989} 
@article{ECP:16,
         author  ={M. Dolg and P. Fulde and W. Kuechle and C.-S. Neumann and H. Stoll},
         journal ="J. Chem. Phys.",
         volume  ="94", 
         pages   ="3011",
         year    =1991} 
@article{ECP:17,
         author  ={M. Dolg and H. Stoll and A. Savin and H. Preuss}, 
         journal ="Theor. Chim. Acta",
         volume  ="75",
         pages   ="173",
         year    =1989} 
@article{ECP:18,
         author  ={M. Dolg and H. Stoll and H.-J. Flad and H. Preuss}, 
         journal ="J. Chem. Phys.",
         volume  ="97", 
         pages   ="1162",
         year    =1992} 
@article{ECP:19,
         author  ={M. Dolg and H. Stoll and H. Preuss and R.M. Pitzer}, 
         journal ="J. Phys. Chem.",
         volume  ="97", 
         pages   ="5852",
         year    =1993} 
@article{ECP:20,
         author  ={P. Schwerdtfeger and M. Dolg and W.H.E. Schwarz and G.A. Bowmaker and P.D.W. Boyd}, 
         journal ="J. Chem. Phys.",
         volume  ="91", 
         pages   ="1762",
         year    =1989} 
@article{ECP:21,
         author  ={U. Haeussermann and M. Dolg and H. Stoll and H. Preuss}, 
         journal ="Mol. Phys.",
         volume  ="78", 
         pages   ="1211",
         year    =1993} 
@article{ECP:22,
         author  ={W. Kuechle and M. Dolg and H. Stoll and H. Preuss}, 
         journal ="J. Chem. Phys.",
         volume  ="100", 
         pages   ="7535",
         year    =1994} 
@article{ECP:23,
         author  ={A. Nicklass and M. Dolg and H. Stoll and H. Preuss}, 
         journal ="J. Chem. Phys.",
         volume  ="102",
         paqges  ="8942",
         year    =1995} 
@article{ECP:24,
         author  ={T. Leininger and A. Nicklass and H. Stoll and M. Dolg and P. Schwerdtfeger}, 
         journal ="J. Chem. Phys.",
         volume  ="105",
         pages   ="1052",
         year    =1996}
@article{ECP:25,
         author  ={X. Cao and  M. Dolg and H. Stoll}, 
         journal ="J. Chem. Phys.",
         volume  ="118",
         pages   ="487",
         year    =2003}
@ARTICLE{casvb1,
         AUTHOR  =  "T. Thorsteinsson and D. L. Cooper and J. Gerratt and P. B. Karadakov and M. Raimondi",
         TITLE   =  "Modern valence bond representations of CASSCF wavefunctions",
         JOURNAL =  tca,
         YEAR    =  1996,
         VOLUME  =  "93",
         PAGES   =  "343"}
@ARTICLE{casvb2,
         AUTHOR  =  "D. L. Cooper and T. Thorsteinsson and J. Gerratt",
         TITLE   =  "Fully-variational optimization of modern VB wave functions using the CASVB strategy",
         JOURNAL =  ijqc,
         YEAR    =  1997,
         VOLUME  =  "65",
         PAGES   =  "439"}
@ARTICLE{casvb3,
         AUTHOR  =  "D. L. Cooper and T. Thorsteinsson and J. Gerratt",
         TITLE   =  "Modern VB representations of CASSCF wave functions and the fully-variational
                    optimization of modern VB wave functions using the CASVB strategy",
         JOURNAL =  aqc,
         YEAR    =  1998,
         VOLUME  =  "32",
         PAGES   =  "51"}
@INCOLLECTION{casvb4,
         AUTHOR  =  "T. Thorsteinsson and D. L. Cooper",
         TITLE   =  "An Overview of the CASVB Approach to Modern Valence Bond Calculations",
         BOOKTITLE = "Quantum Systems in Chemistry and Physics. Volume 1: Basic problems and
                       models systems",
         PUBLISHER = "Kluwer Academic Publishers",
         YEAR    = 2000,
         EDITOR  = "A. Hern\'andez-Laguna, J. Maruani, R. McWeeny and S. Wilson",
         PAGES   =  "303",
         ADDRESS = "Dordrecht, The Netherlands"}
@ARTICLE{Bernhardsson:96a,
         AUTHOR  =  "A. Bernhardsson and R. Lindh and G. Karlstr{\"o}m and B. O. Roos",
         TITLE   =  "Direct Self-Consistent Reaction Field with {P}auli Repulsion: Solvation Effects 
                     on Methylene Peroxide",
         JOURNAL =  cpl,
         YEAR    =  1996,
         VOLUME  =  "251",
         PAGES   =  "141"}
@ARTICLE{Bauschlicher:91, 
         AUTHOR  =  "C. W. Bauschlicher and S. R. Langhoff",
         JOURNAL =  cr,
         TITLE   =  "",
         YEAR    =  1991,
         VOLUME  =  "91",
         PAGES   =  "701"}
@ARTICLE{Blom:82,     
         AUTHOR  =  "C. E. Blom and A. Bauder",
         JOURNAL =  cpl,
         TITLE   =  "",
         YEAR    =  1982,
         VOLUME  =  "88",
         PAGES   =  "55"}
@ARTICLE{Evanseck:90,     
         AUTHOR  =  "J. D. Evanseck and K. N. Houk",
         JOURNAL =  jacs,
         TITLE   =  "",
         YEAR    =  1990,
         VOLUME  =  "112",
         PAGES   =  "9148"}
@UNPUBLISHED{Ford:97,
         AUTHOR  = "F. Ford and T. Yuzawa and M. S. Platz amd S. Matzinger and M. P. F{\"u}lscher",
         TITLE   = "The Rearrangement of Dimethylcarbene to Propene: A Laser Flash Photolysis
                    and {\em Ab Initio} Study",
         NOTE    = "Submitted to J.~Am.~Chem.~Soc.",
         YEAR    = 1997},
         PAGES   =  ""}
@UNPUBLISHED{Forsberg:96,
         AUTHOR  = "N. Forsberg and P.-{\AA}. Malmqvist",
         TITLE   = "Multiconfiguration perturbation theory with imaginary level shift",
         NOTE    = "Submitted to Chem.~Phys.~Lett.",
         YEAR    = 1996},
         PAGES   =  ""}
@ARTICLE{Fuelscher:94a,
         AUTHOR  =  "M. P. F{\"u}lscher and B. O. Roos",
         JOURNAL =  tca,
         TITLE   =  "The Excited States of Pyrazine: {A} Basis Set Study",
         YEAR    =  1994,
         VOLUME  =  "87",
         PAGES   =  "403"}
@ARTICLE{Fuelscher:95b,
         AUTHOR  =  "M. P. F{\"u}lscher and S. Matzinger and B. Bally",
         TITLE   =  "Excited States in Polyene Radical Cations. {A}n ab initio Theoretical Study",
         JOURNAL =  cpl,
         YEAR    =  1995,
         VOLUME  =  "236",
         PAGES   =  "167"}
@ARTICLE{Fuelscher:97a,
         AUTHOR  =  "M. P. F{\"u}lscher and L. Serrano-{A}ndr{\'e}s and B. O. Roos",
         JOURNAL =  jacs,
         TITLE   =  "A Theoretical Study of the Electronic Spectra of Adenine and Guanine",
         YEAR    =  1997,
         VOLUME  =  "submitted",
         PAGES   =  ""}
@ARTICLE{Gonzalez:94,
         AUTHOR  =  "R. Gonz{\'a}lez-Luque and M. Merch\'an and B. O. Roos",
         TITLE   =  "A Theoretical Determination of the Dissociation Energy of the Nitric Oxide Dimer",
         JOURNAL =  tca,
         YEAR    =  1994,
         VOLUME  =  "88",
         PAGES   =  "425"}
@ARTICLE{Halgren:77,  
         AUTHOR  =  "T. A. Halgren and W. N. Lipscomb",
         TITLE   =  "",
         JOURNAL =  cpl,
         YEAR    =  1977,
         VOLUME  =  "50",
         PAGES   =  "225"}
@BOOK{Hehre:95,   
         AUTHOR  =  "W. J. Hehre",
         TITLE   =  "Practical Strategies for Electronic Structure Calculations",
         PUBLISHER =  "Wavefunction",
         ADDRESS   =  "Irvine, California",
         YEAR    =  "1995"}
@INCOLLECTION{Helgaker:92,
         AUTHOR  =  "T. Helgaker",
         TITLE   =  "Optimization of Minima and Saddle Points",
         BOOKTITLE = "Lecture Notes in Quantum Chemistry, European Summer School in Quantum
                                Chemistry, in: Lecture Notes in Chemistry, 58",
         PUBLISHER = "Springer-Verlag",
         YEAR    =  1992,
         EDITOR  =  "B. O. Roos",
         CHAPTER =  "",
         PAGES   =  "295",
         ADDRESS =  "Berlin, {H}eidelberg, {N}ew {Y}ork"}
@BOOK{Herzberg:66,
         AUTHOR  =  "G. Herzberg",
         TITLE   =  "Molecular Spectra and Molecular Structure",
         PUBLISHER =  "Van Nostrand",
         ADDRESS   =  "New York",
         YEAR    =  "1939-1966"}
@ARTICLE{Karlstroem:88,
         AUTHOR  =  "G. Karlstr{\"o}m",
         TITLE   =  "A New Approach to the Modeling of Dielectric Media Effects in
                                Ab Initio Quantum Chemical Calculations",
         JOURNAL =  jpc,
         YEAR    =  1988,
         VOLUME  =  "92",
         PAGES   =  "1315"}
@ARTICLE{Kaufmann:89,
         AUTHOR  =  "K. Kaufmann and W. Baumeister and M. Jungen",
         JOURNAL =  jpb,
         TITLE   =  "",
         YEAR    =  1989,
         VOLUME  =  "22",
         PAGES   =  "2223"}
@ARTICLE{Lee:89,     
         AUTHOR  =  "T. J. Lee and P. R. Taylor",
         JOURNAL =  ijqc,
         TITLE   =  "",
         YEAR    =  1989,
         VOLUME  =  "23",
         PAGES   =  "199"}
@INCOLLECTION{Lee:92,     
         AUTHOR  =  "T. J. Lee and G. E. Scuseria",
         TITLE   = "Achieving Chemical Accuracy with Coupled-Cluster Theory",
         BOOKTITLE = "Quantum Mechanical Electronic Structure Calculations
                      with Chemical Accuracy",
         PUBLISHER = "Kluwer Academic Publishers",
         YEAR    = 1995,
         EDITOR  = "S. R. Langhoff",
         PAGES   =  "47",
         ADDRESS = "Dordrecht, The Netherlands"}
@ARTICLE{Lindh:97,
         AUTHOR  = "R. Lindh and A. Bernhardsson and M. M. Sch{\"u}tz",
         TITLE   = "Force-constant weighted Redundant Coordinates in Molecular Geometry Optimizations",
         JOURNAL = cpl,
         YEAR    = 1999,
         VOLUME  = "303",
         PAGES   =  "719"}
@ARTICLE{Matzinger:95,
         AUTHOR  =  "S. Matzinger and M. P. F{\"u}lscher",
         JOURNAL =  jpc,
         TITLE   =  "Methyl Substitution in Carbenes. {A} Theoretical Prediction of the
                                Singlet-Triplet Energy Separation of Dimethylcarbene",
         YEAR    =  1995,
         VOLUME  =  "99",
         PAGES   =  "10747"}
@ARTICLE{Merchan:94b,
         AUTHOR  =  "M. Merch{\'a}n and E. Ort{\'\i} and B. O. Roos",
         JOURNAL =  cpl,
         TITLE   =  "Theoretical Determination of the Electronic Spectrum of Free Base of Porphin",
         YEAR    =  1994,
         VOLUME  =  "226",
         PAGES   =  "27"}
@ARTICLE{Merchan:96c,
         AUTHOR  =  "M. Merch\'an and R. Pou-Am\'erigo and B. O. Roos",
         TITLE   =  "A Theoretical  Study of the Dissociation Energy of {N}i$^+_2$.
                    {A} case of Broken Symmetry",
         JOURNAL =  cpl,
         YEAR    =  1996,
         VOLUME  =  "252",
         PAGES   =  "405"}
@ARTICLE{Merchan:97,
         AUTHOR  =  "M. Merch\'an and R. Gonz{\'a}lez-Luque",
         TITLE   =  "{\em Ab Initio} Study on the Low-lying Excited States of Retinal",
         JOURNAL =  jcp,
         YEAR    =  1997,
         VOLUME  =  "106",
         PAGES   =  "1112"}
@ARTICLE{Molina:01b,
  AUTHOR  =  "V. Molina and M. Merch{\'a}n",
  TITLE   =  "Theoretical Analysis of the Electronic Spectra of Benzaldehyde",
  JOURNAL =  jpca,
  YEAR    =  2001,
  VOLUME  =  "105",
  PAGES   =  "3745"}
@ARTICLE{Page:99,
  AUTHOR  =  "C. S. Page and M. Merch{\'a}n and L. Serrano-Andr{\'e}s and M. Olivucci",
  TITLE   =  "A Theoretical Study of the Low-Lying Excited States of trans- and cis-Urocanic Acid",
  JOURNAL =  jpca,
  YEAR    =  1999,
  VOLUME  =  "103",
  PAGES   =  "9864"}
@ARTICLE{Forbes:59,
  AUTHOR  =  "W. F. Forbes and R. Shilton",
  JOURNAL =  jacs,
  YEAR    =  1959,
  VOLUME  =  "81",
  PAGES   =  "786"}
@INCOLLECTION{Partridge:95,
         AUTHOR  =  "H. Partridge and S. R. Langhoff and C. W. Bauschlicher",
         TITLE   = "Electronic Spectroscopy of Diatomic Molecules",
         BOOKTITLE = "Quantum Mechanical Electronic Structure Calculations
                      with Chemical Accuracy",
         PUBLISHER = "Kluwer Academic Publishers",
         YEAR    = 1995,
         EDITOR  = "S. R. Langhoff",
         PAGES   =  "209",
         ADDRESS = "Dordrecht, The Netherlands"}
@INCOLLECTION{Peric:95,
         AUTHOR  = " M. Peric and B. Engels and S. D. Peyerimhoff",
         TITLE   = "Theoretical Spectroscopy on Small Molecules",
         BOOKTITLE = "Quantum Mechanical Electronic Structure Calculations
                      with Chemical Accuracy",
         PUBLISHER = "Kluwer Academic Publishers",
         YEAR    = 1995,
         EDITOR  = "S. R. Langhoff",
         PAGES   =  "261",
         ADDRESS = "Dordrecht, The Netherlands"}
@ARTICLE{Pierloot:93a,
         AUTHOR  =  "K. Pierloot and E. Van Praet and L. G. Vanquickenborne and B. O. Roos",
         TITLE   =  "Systematic Ab Initio Study of the Ligand Field Spectra of
                                Hexacyanometalate Complexes",
         JOURNAL =  jpc,
         YEAR    =  1993,
         VOLUME  =  "97",
         PAGES   =  "12220"}
@ARTICLE{Pierloot:93b,
         AUTHOR  =  "K. Pierloot and E. Tsokos and B. O. Roos",
         TITLE   =  "3p-3d Intershell Correlation Effects in Transition Metal Ions",
         JOURNAL =  cpl,
         YEAR    =  1993,
         VOLUME  =  "214",
         PAGES   =  "583"}
@ARTICLE{Pierloot:95,
         AUTHOR  =  "K. Pierloot and B. Dumez and P.-O. Widmark and B. O. Roos",
         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}.",
         JOURNAL =  tca,
         YEAR    =  1995,
         VOLUME  =  "90",
         PAGES   =  "87"}
@ARTICLE{Pierloot:96a,
         AUTHOR  =  "K. Pierloot and J. O. A. De Kerpel and U. Ryde  and B. O. Roos",
         TITLE   =  "A Theoretical Study of the Electronic Spectrum of Plastocyanin",
         JOURNAL =  jacs,
         YEAR    =  1997,
         VOLUME  =  "119",
         PAGES   =  "218"}
@ARTICLE{Pou:94,
         AUTHOR  =  "R. Pou-Am\'erigo and M. Merch\'an and I. Nebot-Gil and
                                P.-{\AA}. Malmqvist and B. O. Roos",
         JOURNAL =  jcp,
         TITLE   =  "The Chemical Bonds in {CuH, Cu$_2$, NiH, and Ni$_2$} Studied with
                    Multiconfigurational Second Order Perturbation Theory",
         YEAR    =  1994,
         VOLUME  =  "101",
         PAGES   =  "4893"}
@ARTICLE{Pou:95,
         AUTHOR  = "R. Pou-Am\'erigo and M. Merch\'an and I. Nebot-Gil and
                    P.-O. Widmark and B. O. Roos",
         TITLE   =  "Density matrix averaged atomic natural orbital {(ANO)}
                     basis sets for correlated molecular wave functions
                     {III.} {F}irst row transition metal atoms",
         JOURNAL =  tca,
         YEAR    =  1995,
         VOLUME  =  "92",
         PAGES   =  "149"}
@ARTICLE{Pou:99,
  AUTHOR  =  "R. Pou-Am{\'e}rigo and M. Merch{\'a}n and E. Ort{\'\i} ",
  TITLE   =  "",
  JOURNAL =  jcp,
  YEAR    =  1999,
  VOLUME  =  "110",
  PAGES   =  "9536"}
@ARTICLE{Roos:82,
         AUTHOR  =  "M. R. A. Blomberg and P. E. M. Siegbahn and B. O. Roos",
         TITLE   =  "",
         JOURNAL =  mp,
         YEAR    =  1982,
         VOLUME  =  "47",
         PAGES   =  "127"}
@INCOLLECTION{Roos:87,
         AUTHOR  =  "B. O. Roos",
         TITLE   =  "The Complete Active Space Self-Consistent Field Method and its
                                Applications in Electronic Structure Calculations",
         BOOKTITLE = "Advances in Chemical Physics;  Ab Initio Methods in Quantum
                                Chemistry - {II}",
         PUBLISHER = "{John Wiley \& Sons Ltd.}",
         YEAR    =  1987,
         EDITOR  =  "K. P. Lawley",
         CHAPTER =  "69",
         PAGES   =  "399",
         ADDRESS =  "Chichester, {E}ngland"}
@INCOLLECTION{Roos:92,
         AUTHOR  =  "B. O. Roos",
         TITLE   =  "Accurate Calculations and Calibration",
         BOOKTITLE = "Lecture Notes in Quantum Chemistry, European Summer School in Quantum
                                Chemistry, in: Lecture Notes in Chemistry, 58",
         PUBLISHER = "Springer-Verlag",
         YEAR    =  1992,
         EDITOR  =  "B. O. Roos",
         CHAPTER =  "",
         PAGES   =  "177",
         ADDRESS =  "Berlin, {H}eidelberg, {N}ew {Y}ork"}
@INCOLLECTION{Roos:95a,
         AUTHOR  = " B. O. Roos and M. P. F{\"u}lscher and Per-{\AA}ke
                     Malmqvist and M. Merch{\'a}n and L. Serrano-Andr{\'e}s",
         TITLE   = "Theoretical Studies of Electronic Spectra of Organic
                    Molecules",
         BOOKTITLE = "Quantum Mechanical Electronic Structure Calculations
                      with Chemical Accuracy",
         PUBLISHER = "Kluwer Academic Publishers",
         YEAR    = 1995,
         EDITOR  = "S. R. Langhoff",
            PAGES   =  "357",
         ADDRESS = "Dordrecht, The Netherlands"}
@ARTICLE{Roos:95b,
         AUTHOR  =  "B. O. Roos and K. Andersson",
         JOURNAL =  cpl,
         TITLE   =  "Multiconfigurational Perturbation Theory with Level Shift --- the
                                {Cr$_2$} Potential Revisited",
         YEAR    =  1995,
         VOLUME  =  "245",
         PAGES   =  "215"}
@ARTICLE{Roos:96a,
         AUTHOR  = " B. O. Roos and K. Andersson and M. P. F{\"u}lscher  and L. Serrano-Andr{\'e}s
                                 and K. Pierloot and M. Merch{\'a}n and V. Molina",
         JOURNAL =  teo,
         TITLE   = "Applications of Level Shift Corrected Perturbation Theory in Electronic Spectroscopy",
         YEAR    = 1996,
         VOLUME  =  "388",
         PAGES   =  "257"}
@INCOLLECTION{Roos:96b,
         AUTHOR  =  "B. O. Roos and K. Andersson and M. P. F{\"u}lscher and
                                P.-{\AA}. Malmqvist and L. Serrano-Andr\'es and K. Pierloot and
                                M. Merch\'an",
         TITLE   =  "Multiconfigurational Perturbation Theory: {A}pplications in Electronic
                                Spectroscopy",
         BOOKTITLE = "Advances in Chemical Physics: {N}ew Methods in Computational Quantum
                                Mechanics, Vol. XCIII:219",
         PUBLISHER = "{John Wiley \& Sons}",
         YEAR    =  1996,
         EDITOR  =  "I. Prigogine and S. A. Rice ",
         ADDRESS =  "{New York}"}
@ARTICLE{Rubio:94,
         AUTHOR  =  "M. Rubio and M. Merch{\'a}n and E. Ort{\'\i} and B. O. Roos",
         TITLE   =  "A Theoretical Study of the Electronic Spectrum of Naphthalene",
         JOURNAL =  chp,
         YEAR    =  1994,
         VOLUME  =  "179",
         PAGES   =  "395"}
@ARTICLE{Rubio:95c,
         AUTHOR  =  "M. Rubio and M. Merch{\'a}n and E. Ort{\'\i} and B. O. Roos",
         TITLE   =  "Theoretical Study of the Electronic Spectra of the Biphenyl Cation and Anion",
         JOURNAL =  jpc,
         YEAR    =  1995,
         VOLUME  =  "99",
         PAGES   =  "14980"}
@ARTICLE{Serrano:93a,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and M. Merch{\'a}n and I. Nebot-Gil and R. Lindh
                    and B. O. Roos",
         TITLE   =  "Towards an Accurate Molecular Orbital Theory for Excited States: {E}thene,
                    Butadiene, and Hexatriene",
         JOURNAL =  jcp,
         YEAR    =  1993,
         VOLUME  =  "98",
         PAGES   =  "3151"}
@ARTICLE{Serrano:93d,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and M. Merch{\'a}n and M. F{\"u}lscher and
                                B. O. Roos",
         JOURNAL =  cpl,
         TITLE   =  "A Theoretical Study of the Electronic Spectrum of Thiophene",
         YEAR    =  1993,
         VOLUME  =  "211",
         PAGES   =  "125"}
@ARTICLE{Serrano:94a,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and M. Merch{\'a}n and B. O. Roos and R. Lindh",
         TITLE   =  "Theoretical Study of the Internal Charge Transfer in Aminobenzonitriles",
         JOURNAL =  jacs,
         YEAR    =  1995,
         VOLUME  =  "117",
         PAGES   =  "3189"}
@ARTICLE{Serrano:96a,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and B. O. Roos",
         JOURNAL =  jacs,
         TITLE   =  "Theoretical Study of the Absorption and Emission Spectra of Indole in Gas
                                and in a Solvent",
         YEAR    =  1996,
         VOLUME  =  "118",
         PAGES   =  "185"}
@ARTICLE{Serrano:96b,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and M. F{\"u}lscher and B. O. Roos and
                                M. Merch{\'a}n",
         JOURNAL =  jcp,
         TITLE   =  "Theoretical Study of the Electronic Spectrum of Imidazole",
         YEAR    =  1996,
         VOLUME  =  "100",
         PAGES   =  "6484"}
@ARTICLE{Serrano:96c,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and M. P. F{\"u}lscher",
         JOURNAL =  jacs,
         TITLE   =  "Theoretical Study of the Electronic Spectroscopy of Peptides.
                             1. {T}he Peptidic Bond: Primary, Secondary, and Tertiary Amides",
         YEAR    =  1996,
         VOLUME  =  "118",
         PAGES   =  "12190"}
@ARTICLE{Serrano:97a,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and B. O. Roos",
         JOURNAL =  cej,
         TITLE   =  "A Theoretical Study of the Indigoid Dyes and their Chromophore",
         YEAR    =  1997,
         VOLUME  =  "3",
         PAGES   =  "717"}
@ARTICLE{Serrano:97b,
         AUTHOR  =  "L. Serrano-{A}ndr{\'e}s and M. P. F{\"u}lscher and G. Karlstr{\"o}m",
         JOURNAL =  ijqc,
         TITLE   = "",
         YEAR    =  1997,
         VOLUME  =  "65",
         PAGES   =  "167"}
@PHDTHESIS{Serrano:94th,
         AUTHOR  =  "L. Serrano-Andr\'es",
         TITLE   =  "Theoretical Study of the Electronic Spectra of Organic Systems",
         YEAR    =  1994,
         SCHOOL  =  "University of Valencia",
         ADDRESS =  "Dept. Qu\'\i mica F\'\i sica, Dr. Moliner 50, Burjassot,E-46100 Valencia, Spain"}
@INCOLLECTION{Taylor:92a,
         AUTHOR  =  "P. R. Taylor",
         TITLE   =  "Molecular Symmetry and Quantum Chemistry",
         BOOKTITLE = "Lecture Notes in Quantum Chemistry, European Summer School in Quantum
                                Chemistry, in: Lecture Notes in Chemistry, 58",
         PUBLISHER = "Springer-Verlag",
         YEAR    =  1992,
         EDITOR  =  "B. O. Roos",
         CHAPTER =  "",
         PAGES   =  "89",
         ADDRESS =  "Berlin, {H}eidelberg, {N}ew {Y}ork"}
@INCOLLECTION{Taylor:92b,
         AUTHOR  =  "P. R. Taylor",
         TITLE   =  "Accurate Calculations and Calibration",
         BOOKTITLE = "Lecture Notes in Quantum Chemistry, European Summer School in Quantum
                                Chemistry, in: Lecture Notes in Chemistry, 58",
         PUBLISHER = "Springer-Verlag",
         YEAR    =  1992,
         EDITOR  =  "B. O. Roos",
         CHAPTER =  "",
         PAGES   =  "325",
         ADDRESS =  "Berlin, {H}eidelberg, {N}ew {Y}ork"}
@INCOLLECTION{Wahlgren:92,
         AUTHOR  =  "U. Wahlgren",
         TITLE   =  "The Effective Core Potential Method",
         BOOKTITLE = "Lecture Notes in Quantum Chemistry, European Summer School in Quantum
                                Chemistry, in: Lecture Notes in Chemistry, 58",
         PUBLISHER = "Springer-Verlag",
         YEAR    =  1992,
         EDITOR  =  "B. O. Roos",
         CHAPTER =  "",
         PAGES   =  "413",
         ADDRESS =  "Berlin, {H}eidelberg, {N}ew {Y}ork"}
@INCOLLECTION{Seijo:99,
         AUTHOR   ="L. Seijo and Z. Barandiaran", 
         TITLE    ="The ab initio model potential method: A common strategy
                    for effective core potential and embedded cluster calculations",
         BOOKTITLE="Computational Chemistry: Reviews of Current Trends", 
         PUBLISHER="World Scientific", 
         YEAR= 1999, 
         CHAPTER  =  "",
         PAGES    = "55",
         VOLUME   = "4",
         EDITOR   = "J. Leszczynski", 
         ADDRESS  ="Singapur"}
@ARTICLE{Widmark:90,
         AUTHOR  =  "P.-O. Widmark and P.-{\AA}. Malmqvist and B. O. Roos",
         TITLE   =  "Density Matrix Averaged Atomic Natural Orbital ({ANO}) Basis Sets for 
                     Correlated Molecular Wave Functions. 
                     {I.} {F}irst Row Atoms ",
         JOURNAL =  tca, 
         YEAR    =  1990,
         VOLUME  =  "77",
         PAGES   =  "291"}
@ARTICLE{Widmark:91,
         AUTHOR  =  "P.-O. Widmark and B. J. Persson and B. O. Roos",
         TITLE   =  "Density Matrix Averaged Atomic Natural Orbital ({ANO}) Basis Sets for 
                     Correlated Molecular 
                     Wave Functions. {II}. {S}econd Row Atoms",
         JOURNAL =  tca, 
         YEAR    =  1991,
         VOLUME  =  "79",
         PAGES   =  "419"}
@ARTICLE{t3_watts,
         AUTHOR  = "J. D. Watts and J. Gauss and R. J. Bartlett",
         JOURNAL = jcp,
         YEAR    = 1983,
         VOLUME  = "98",
         PAGES   = "8718"}
@ARTICLE{t3_neo,
         AUTHOR  = "P. Neogr\'{a}dy and M. Urban",
         JOURNAL = ijqc,
         YEAR    = 1995,
         VOLUME  = "55",
         PAGES   = "187"}
@MANUAL{MOLCAS4,
         TITLE   =  "{MOLCAS} {V}ersion 4.0",
         AUTHOR  =  "K. Andersson and M. R. A. Blomberg and M. P. F{\"u}lscher and G. Karlstr{\"o}m and 
                     R. Lindh and P.-{\AA}. Malmqvist and P. Neogr{\'a}dy and J. Olsen and B. O. Roos 
                     and A. J. Sadlej and M. Sch{\"u}tz and L. Seijo and L. Serrano-Andr{\'e}s and 
                     P. E. M. Siegbahn and P.-{O}. Widmark",
         ORGANIZATION = "Dept. of Theor. Chem., Chem. Center, Univ. of Lund, P.O.B. 124, S-221 00 Lund, Sweden",
         ADDRESS =  "Lund",
         EDITION =  "",
         YEAR    =  1997}
@ARTICLE{Finley:98b,
         AUTHOR  =  "J. Finley and  P.-{\AA}. Malmqvist and B. O. Roos and L. Serrano-Andr{\'e}s",
         TITLE   =  "The Multi-State {CASPT2} Method",
         JOURNAL =  cpl,
         YEAR    =  1998,
         VOLUME  =  "288",
         PAGES   =  "299--306"}
@MANUAL{MOLCAS5,
         TITLE   =  "{{\it MOLCAS} {V}ersion 5.0}",
         AUTHOR  =  "K. Andersson and M. Baryz and A. Bernhardsson and M. R. A. Blomberg and
                 P. Boussard and D. L. Cooper and T. Fleig and M. P. F{\"u}lscher and
                 B. Hess and G. Karlstr{\"o}m and R. Lindh and {P.-\AA.} Malmqvist and
                 P. Neogrady and J. Olsen and B. O. Roos and A. J. Sadlej and
                 B. Schimmelpfennig and M. Sch{\"u}tz and L. Seijo and L. Serrano and
                 P. E. Siegbahn and J. St{\aa}lring and T. Thorsteinsson and
                 V. Veryazov and Ulf Wahlgren and {P.-O.} Widmark",
         ORGANIZATION = "Dept. of Theor. Chem., Chem. Center, Univ.
                 of Lund, P.O.B. 124, S-221 00 Lund, Sweden",
         ADDRESS =  "Lund",
         EDITION =  "",
         YEAR    =  2000}
@ARTICLE{Andersson:92c,
         AUTHOR  =  "K. Andersson and B. O. Roos",
         TITLE   =  "Excitation Energies in the Nickel Atom Studied with the Complete Active
                                Space {SCF} Method and Second-Order Perturbation Theory",
         JOURNAL =  cpl,
         YEAR    =  1992,
         VOLUME  =  "191",
         PAGES   =  "507"}
@ARTICLE{Tomasi:94,
         AUTHOR  = "J. Tomasi and M. Persico",
         JOURNAL = cr,
         YEAR    = 1994,
         VOLUME  = "94",
         PAGES   = "2027"}
@ARTICLE{Cossi:98,
         AUTHOR  = "V. Barone and M. Cossi",
         JOURNAL = "J. Phys. Chem. A",
         YEAR    = 1998,
         VOLUME  = "102",
         PAGES   = "1995"}
@ARTICLE{Cossi:00,
         AUTHOR  = "M. Cossi and V. Barone",
         JOURNAL = jcp,
         YEAR    = 2000,
         VOLUME  = "112",
         PAGES   = "2427"}
@ARTICLE{Cossi:01,
         AUTHOR  = "M. Cossi and N. Rega and G. Scalmani and V. Barone",
         JOURNAL = jcp,
         YEAR    = 2001,
         VOLUME  = "114",
         PAGES   = "5691"}
@ARTICLE{Vosko:80,
         AUTHOR  = "S. H. Vosko and L. Wilk and M. Nusair",
         JOURNAL = "Canadian J. Phys.",
         YEAR    = 1980,
         VOLUME  = "58",
         PAGES   = "1200"}
	 \cite{Becke:88}.
@ARTICLE{Becke:88,
         AUTHOR  = "A. D. Becke",
         JOURNAL = "Phys. Rev. A",
         YEAR    = 1988,
         VOLUME  = "38",
         PAGES   = "3098"}
@ARTICLE{Hohenberg:64,
         AUTHOR  = "P. Hohenberg and W. Kohn",
         JOURNAL = "Phys. Rev.",
         YEAR    = 1964,
         VOLUME  = "136",
         PAGES   = "B864"}
@ARTICLE{Kohn:65,
         AUTHOR  = "W. Kohn and L. J. Sham",
         JOURNAL = "Phys. Rev.",
         YEAR    = 1965,
         VOLUME  = "140",
         PAGES   = "A1133"}
@BOOK{Slater:74,
      AUTHOR    =  "J. C. Slater",
      TITLE = "Quantum Theory of Molecular and Solids. Vol. 4: The Self-Consistent Field for Molecular and Solids",
      YEAR      =  1974,
      PUBLISHER = "McGraw-Hill",
      ADDRESS   = "New York"}
@ARTICLE{Lee:88,
         AUTHOR  = "C. Lee and W. Yang and R. G. Parr",
         JOURNAL = "Phys. Rev. B",
         YEAR    = 1988,
         VOLUME  = "37",
         PAGES   = "785"}
@ARTICLE{Miehlich:89,
         AUTHOR  = "B. Miehlich and A. Savin and H. Stoll and H. Preuss",
         JOURNAL = "Chem. Phys. Lett.",
         YEAR    = 1989,
         VOLUME  = "157",
         PAGES   = "200"}
@ARTICLE{Becke:93,
         AUTHOR  = "A. D. Becke",
         JOURNAL = "J. Chem. Phys.",
         YEAR    = 1993,
         VOLUME  = "98",
         PAGES   = "5648"}
@ARTICLE{LMG:01,
         AUTHOR  = "R. Lindh and {P.-\AA.} Malmqvist and L. Gagliardi",
         JOURNAL = "Theor. Chem. Acc.",
         YEAR    = 2001,
         VOLUME  = "106",
         PAGES   = "178"}
@ARTICLE{ANO-DK3,
         AUTHOR  = "T. Tsuchiya and M. Abe and T. Nakajima and K. Hirao",
         JOURNAL = jcp,
         YEAR    = 2001,
         VOLUME  = "115",
         PAGES   = "4463"}
@ARTICLE{Johnson:93,
         AUTHOR  = "B. G. Johnson and P. M. W. Gill and J. A. Pople",
         Title   = "The performance of a family of density functional methods",
         JOURNAL = jcp,
         YEAR    = 1993,
         VOLUME  = "98",
         PAGES   = "5612"}
@ARTICLE{Handy:93,
         AUTHOR  = "N. C. Handy and D. J. Tozer and G. J. Laming and C. W. Murray and R. D. Amos",
         Title   = "Analytic Second Derivatives of the Potential Energy Surface",
         JOURNAL = "Israel J. Chem.",
         YEAR    = 1993,
         VOLUME  = "33",
         PAGES   = "331"}
         PAGES   = "178"}
@ARTICLE{Baker:94,
         AUTHOR  = "J. Baker and J. Andzelm and A. Scheiner",
         Title   = "The effect of grid quality and weight derivatives in density functional calculations",
         JOURNAL = jcp,
         YEAR    = 1994,
         VOLUME  = "101",
         PAGES   = "8894"}
@ARTICLE{Ryde:96a,
         AUTHOR  =  "U. Ryde and M. H. M. Olsson and K. Pierloot and B. O. Roos",
         TITLE   =  "The Cupric Geometry of Blue Copper Proteins is not Strained",
         JOURNAL =  jmbiol,
         YEAR    =  1996,
         VOLUME  =  "261",
         PAGES   =  "586--596"}
@ARTICLE{Ryde:00a,
         AUTHOR  = "U. Ryde and M. H. M. Olsson and B. O. Roos and
                  J. O. A. De Kerpel and K. Pierloot",
         TITLE   = "On the role of strain in blue copper proteins",
         JOURNAL = jbic,
         YEAR    =  2000,
         VOLUME  =  "5",
         PAGES   =  "565--574"}
@ARTICLE{Ryde:01a,
         AUTHOR  = "U. Ryde and M. H. M. Olsson", 
         TITLE   = "Structure, strain, and reorganisation energy of
                  blue-copper models in the protein",
         JOURNAL = ijqc,
         VOLUME= "81",
         YEAR    =  2001,        
         PAGES   =  "335--347"} 
@ARTICLE{XPBE:96,
         AUTHOR  = "J.P. Perdew and K. Burke and M. Ernzerhof",
         TITLE   = "Generalized gradient approximation made simple",
         JOURNAL = phrl,
         VOLUME  = "77",
         YEAR    =  1996,
         PAGES   =  "3865--3868"}
@ARTICLE{Malmqvist:02a,
         AUTHOR  =  "P.-{\AA}. Malmqvist and B. O. Roos and B. Schimmelpfennig",
         TITLE   =  "The Restricted Active Space (RAS) State Interaction
                     Approach with Spin-Orbit Coupling",
         JOURNAL =  cpl, 
         YEAR    =  2002,
         VOLUME  =  "357",
         PAGES   =  "230"}
@ARTICLE{Malmqvist:98a,
         AUTHOR  =  "P.-{\AA}. Malmqvist and N. Forsberg",
         TITLE   =  "Frank-{C}ondon Factors for Multidimensional Harmonic Oscillators",
         JOURNAL =  chp, 
         YEAR    =  1998,
         VOLUME  =  "228",
         PAGES   =  "227--240"}
@ARTICLE{Kahn:68,
         AUTHOR  = "L. R. Kahn and W. A. Goddard",
         TITLE   = " ",
         JOURNAL = cpl,
         VOLUME  = "2",
         YEAR    =  1968,
         PAGES   =  "667"}
@ARTICLE{Christiansen:79,
         AUTHOR  = "P. A. Christiansen and Y. S. Lee and K. S. Pitzer",
         TITLE   = " ",
         JOURNAL = jcp,
         VOLUME  = "71",
         YEAR    =  1979,
         PAGES   =  "4445"}
@ARTICLE{Durand:75,
         AUTHOR  = "P. Durand and J. C. Barthelat",
         TITLE   = " ",
         JOURNAL = tca,
         VOLUME  = "38",
         YEAR    =  1975,
         PAGES   =  "283"}
@ARTICLE{Skylaris:98,
         AUTHOR  = "C.-K. Skylaris and L. Gagliardi and N. C. Handy and A. G. Ioannou and
                    S. Spencer and A. Willetts and A. M. Simper",
         TITLE   = "An efficient method for calculating effective core potential integrals
                    which involve projection operators",
         JOURNAL = cpl,
         VOLUME  = "296",
         YEAR    =  1998,
         PAGES   =  "445--451"}
%
% Additions January 04 (BOR)
%
@Article{Lindh:02a,
         Author="R. Lindh and J. W. Krogh and M. Sch{\"u}tz and K. Hirao",
         Title  = "Semi-Direct Parallel SCF: the load balancing problem in the I/O intensive SCF iterations",
         Journal="Theor. Chem. Acc.",
         Volume =" ",
         Pages  ="accepted",
         Year   =2002}
@ARTICLE{Roos:03c,
         AUTHOR  = "B. O. Roos and V. Veryazov and P.-O. Widmark",
         TITLE   = "Relativistic ANO type basis sets for the alkaline and
	 alkaline earth atoms applied to the ground state potentials for the
	 corresponding dimers",
         JOURNAL =  tca, 
         YEAR    = 2003,
         VOLUME  =  "in press",
         PAGES   =  "xx"} 
@ARTICLE{Roos:03g,
         AUTHOR  = "B. O. Roos and R. Lindh and P.-{\AA}. Malmqvist and 
	 V. Veryazov and P.-O. Widmark",
         TITLE   = "Main Group Atoms and Dimers Studied with a New
         Relativistic ANO Basis Set",
         JOURNAL =  jpca, 
         YEAR    = 2003,
         PAGES   =  "xxxx", 
         VOLUME  =  "in press"}
@INCOLLECTION{Roos:03a,
         AUTHOR  =  "B. O. Roos and P.-{\AA}. Malmqvist and L. Gagliardi",
         TITLE   =  "Heavy element quantum chemistry - the multiconfigurational 
                     approach",
         BOOKTITLE = "{F}undamental {W}orld of {Q}uantum {C}hemistry",
         PUBLISHER = "Kluwer Acad. Publ.",
         YEAR    =  2003,
	 PAGES   =  "425",
         EDITOR  =  "(E. Br{\"a}ndas and E. Kryachko)",
         ADDRESS =  "Dordrecht, Netherlands"}
@INCOLLECTION{Dolg:00a,
         AUTHOR  =  "M. Dolg",
         TITLE   =  "Effective Core Potentials",
         BOOKTITLE = "Modern Methods and Algorithms in Quantum Chemistry",
         PUBLISHER = "J. v. Neumann Institute for Computing",
         YEAR    =  2000,
	 PAGES   =  "479-508",
         EDITOR  =  "J. Grotendorst",
         ADDRESS =  "J{\"u}lich, Germany"}
@ARTICLE{Karlstroem:03a,
         AUTHOR  =  "G. Karlstr{\"o}m and R. Lindh and P.-{\AA}. Malmqvist
         and B. O. Roos and U. Ryde and V. Veryazov and P.-O. Widmark
         and M. Cossi and B. Schimmelpfennig and P. Neogrady and L. Seijo",
         TITLE   =  "MOLCAS: a Program Package for Computational Chemistry",
         JOURNAL = "Computational Material Science",
         VOLUME  = "28",
         YEAR    = "2003",
         PAGES   = "222"}
@ARTICLE{Tsuchiya:02a,
         AUTHOR  =  "T. Tsuchiya and T. Nakajima and K. Hirao and
                     L. Seijo",
         TITLE   =  "A third-order Douglas-Kroll ab initio model potential for 
	             the lanthanides",
         JOURNAL =  cpl,
         YEAR    =  2002,
         VOLUME  =  "361",
         PAGES   =  "334"}
@ARTICLE{Pipek:89,
         AUTHOR  = "J. Pipek and P.G. Mezey",
         TITLE   = "",
         JOURNAL =  jcp, 
         YEAR    = 1989,
         PAGES   =  "4916", 
         VOLUME  =  "90"}
@ARTICLE{Tozer:99a,
        AUTHOR  =  "D. J. Tozer and R. D. Amos and N. C. Handy and B. O. Roos and L. Serrano-Andr{\'e}s",
        TITLE   =  "Does Funcional Theory Contribute to the Understanding of Excited States of Unsaturated
                   Organic Compounds?",
        JOURNAL =  mp,
        YEAR    =  1999,
        VOLUME  =  "97",
        PAGES   =  "859--868"}
@ARTICLE{Stalring:01a,
         AUTHOR  =  "J. St{\aa}lring and A. Bernhardsson and R. Lindh",
         TITLE   =  "Analytical Gradients of a State Average {MCSCF} State and 
	 a State Average Diagnostic",
         JOURNAL =  mp, 
         YEAR    =  2001,
         VOLUME  =  "99",
         PAGES   =  "103--114"}
@ARTICLE{Gagliardi:04a,
         AUTHOR  =  "L. Gagliardi and R. Lindh and G. Karlstr{\"o}m",
         TITLE   =  "Local properties of quantum chemical systems: the LoProp
	 approach",
         JOURNAL =  jcp, 
         YEAR    =  2004,
         VOLUME  =  "submitted",
	 PAGES   =  "xxxx"}
@ARTICLE{Douglas:74,
         AUTHOR  =  "N. Douglas and N. M. Kroll",
         TITLE   =  "",
         JOURNAL =  "Ann.Phys.",
         YEAR    =  1974,
         VOLUME  =  "82",
         PAGES   =  "89"}
@ARTICLE{Hess:86,
         AUTHOR  =  "B.A. Hess",
         TITLE   =  "",
         JOURNAL =  "Phys.Rev. A",
         YEAR    =  1986,
         VOLUME  =  "33",
         PAGES   =  "3742"}
@ARTICLE{Hess:96,
         AUTHOR  =  "B. A. Hess and C.M. Marian and U. Wahlgren and O. Gropen",
         TITLE   =  "",
         JOURNAL =  cpl,
         YEAR    =  1996,
         VOLUME  =  "251",
         PAGES   =  "365"}
@ARTICLE{Christiansen:00,
         AUTHOR  =  "O. Christiansen and J.Gauss and B. Schimmelpfennig",
         TITLE   =  "",
         JOURNAL =  pccp,
         YEAR    =  2000,
         VOLUME  =  "2",
         PAGES   =  "965"}
@INCOLLECTION{Moore:52,
         AUTHOR  = "C. E. Moore",
         TITLE   =  "",
         BOOKTITLE = "Natl. Bur. Stand.",
         VOLUME  =  "Circular 467",
         PUBLISHER = "U.S. Government Printing Office",
         YEAR    = 1952,
         EDITOR  = "",
         ADDRESS = "Washington"}
@UNPUBLISHED{Roos:03x,
         AUTHOR = "B. O. Roos",
	 YEAR   = 2003,
         NOTE   = "To be published"}  
@BOOK{Huber:79,
         AUTHOR  =  "K. P. Huber and G. Herzberg",
         TITLE   =  "Molecular Spectra and Molecular Structure. 4: Constants of
                     Diatomic Molecules",
         PUBLISHER =  "Van Nostrand Reinhold Company",
         ADDRESS   =  "Princeton",
         YEAR    =  1979,}
@BOOK{Landolt:82,
         AUTHOR  =  "Landolt-B{\"o}rnstein",
         TITLE   =  "Numerical data and Functional relationships in Science and
	 Technology, New Series, Vol. 14, Molecular Constants",
         PUBLISHER =  "Springer",
         ADDRESS   =  "Berlin",
         YEAR    =  1982,}
@ARTICLE{Brandas:70,
         AUTHOR  =  "E. Br{\"a}ndas and O. Goscinski",
         TITLE   =  "",
         JOURNAL =  phra,
         YEAR    =  1970,
         VOLUME  =  "1",
         PAGES   =  "552"}
@ARTICLE{Kello:03,
         AUTHOR  =  "V. Kell{\"o} and A. Antu{\v{s}}ek and M. Urban",
         TITLE   =  "",
         JOURNAL =  "To be published",
         YEAR    =  2003,
         VOLUME  =  "xx",
         PAGES   =  "xxx"}
@ARTICLE{Metz:00,
         AUTHOR  =  "B. Metz and H.Stoll and M. Dolg",
         TITLE   =  "",
         JOURNAL =  jcp,
         YEAR    =  2000,
         VOLUME  =  "113",
         PAGES   =  "2563"}
@ARTICLE{Lenthe:99,
         AUTHOR  =  "E. van Lenthe and A. Ehlers and E.-J. Baerends",
         TITLE   =  "",
         JOURNAL =  jcp,
         YEAR    =  1999,
         VOLUME  =  "110",
         PAGES   =  "8943"}
@ARTICLE{Dyall:99,
         AUTHOR  =  "K. G. Dyall and T. Enevoldsen",
         TITLE   =  "",
         JOURNAL =  jcp,
         YEAR    =  1999,
         VOLUME  =  "111",
         PAGES   =  "10000"}
@ARTICLE{Kello:98,
         AUTHOR  =  "V. Kell{\"o} and A. J. Sadlej and K. Faegri Jr.",
         TITLE   =  "",
         JOURNAL =  jcp,
         YEAR    =  1998,
         VOLUME  =  "108",
         PAGES   =  "2056"}
@ARTICLE{Dolg:93,
         AUTHOR  =  "M. Dolg and A. Nicklass and H. Stolll",
         TITLE   =  "",
         JOURNAL =  jcp,
         YEAR    =  1993,
         VOLUME  =  "99",
         PAGES   =  "3614"}
@ARTICLE{Basch:81,
         AUTHOR  =  "H. Basch and W. J. Stevens and M. Krauss",
         TITLE   =  "",
         JOURNAL =  jcp,
         YEAR    =  1981,
         VOLUME  =  "74",
         PAGES   =  "2416"}
@ARTICLE{Roos:03h,
         AUTHOR  = "B. O. Roos and P.-{\AA}. Malmqvist",
         TITLE   = "On the effects of spin-orbit coupling on molecular 
	 properties: Dipole moment and polarizability of PbO and spectroscopic 
	 constants for the ground and excited states",
         JOURNAL =  aqc, 
         YEAR    = 2004,
         PAGES   =  "xxxx", 
         VOLUME  =  "in press"}
@ARTICLE{Ghigo:04a,
         AUTHOR  = "G. Ghigo and B. O. Roos and P.-{\AA}. Malmqvist",
         TITLE   = "A modified definition of the zeroth order Hamiltonian in
                    multiconfigurational perturbation theory (CASPT2)",
         JOURNAL = cpl,
         YEAR    =  2004,
         VOLUME  = "396",
         PAGES   = "142"}
@ARTICLE{Lischka:01,
         AUTHOR  = "H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, T. Mueller, P. Szalay, M. Seth, G. S. Kedziora, S. Yabushita, Z. Zhang",
         TITLE   = " ",
         JOURNAL = ccp,
         YEAR    = 2001,
         VOLUME  = "3",
         PAGES   = "664"}
@ARTICLE{Szalay:93,
         AUTHOR  = "P. G. Szalay and R. J. Bartlett",
         TITLE   = " ",
         JOURNAL = cpl,
         YEAR    = 1993,
         VOLUME  = "214",
         PAGES   = "481"}
@INCOLLECTION{Szalay:97,
         AUTHOR  = "P. G. Szalay",
         TITLE   =  "",
         BOOKTITLE = "Modern Ideas in Coupled Cluster Methods",
         VOLUME  =  " ",
         PUBLISHER = "World Scientific",
         YEAR    = 1997,
         EDITOR  = "R. J. Bartlett",
         ADDRESS = "Singapore"}
@ARTICLE{Shavitt:02,
         AUTHOR  = "I. Shavitt",
         TITLE   = " ",
         JOURNAL = "Int. J. Mol. Sci." 
         YEAR    = 2002,
         VOLUME  = "3",
         PAGES   = "639"}
@ARTICLE{Klamt:93,
         AUTHOR  = "A. Klamt and g. Schuurmann",
         TITLE   = " ",
         JOURNAL = "J. Chem. Soc. Perkin Trans." 
         YEAR    = 1993,
         VOLUME  = "2",
         PAGES   = "799"}
       



  

