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Grants

TOPIC: Development and Application of Quantum Chemical Methods

Computer- aided implementation if multireference coupled cluster methods.

2007-2010

203/07/0070, Grant Agency of the Czech Republic

Abstract: The aim of this project is to generalize the tool for computer-aided implementation of coupled-cluster (CC) and perturbation theory methods, called Tensor Contraction Engine (TCE), to Hilbert-space multireference (MR) methods based on multiple Fermi vacua. So far, this tool has only been used for single-reference methods,or for Fock space MR methods, which can be formulated with respect to a single Fermi vacuum. Generalization of this tool should greatly facilitate further development of Hilbert-space multireference CC methods. For example, the tedious coding of effective Hamiltonian matrix elements between mutually tri- and tetra- excited references, renormalization terms in the Jeziorski-Monkhorst or Mukherjee MRCC approaches when including triexcitations in the cluster operator, etc., should be to a big extent automatized. Moreover, TCE generates code which employs point group symmetry and is parallelized.

    doc. Mgr. PITTNER Jiří, Dr. rer. nat., DSc.

    Department: Department of Theoretical Chemistry
    Phone: (+420) 26605 2015
    Fax: (+420) 286582307
    E-mail: jiri.pittneratjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~pittner
    Room: 102


http://www.rvvi.cz/cep?ss=detail&n=0&h=GA203%2F07%2F0070


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