Theoretical and Experimental Chemistry

, Volume 23, Issue 1, pp 1–9 | Cite as

The multiconfiguration SCF method and large-scale configuration interaction in calculations for the A1 and B1 states of the water molecule

  • A. V. Luzanov
  • G. T. Klimko
  • A. L. Vul'fov
Article

Abstract

The multiconfiguration Hartree-Fock method (MC SCF) is examined for a superposition of a reference determinant ¦φ> containing all singly and doubly excited configurations. The gradients of the energy functional have been calculated for the singlet states. Pulay's method has been used in identifying the minimum. Calculations on the ground term A1 and excited term B1 for H2O in various bases indicate that the MC SCF procedure of the type considered is the most important when the contribution from ¦φ> is predominant. A realization is given for the superoperator configuration-interaction algorithm, which enables one to use an ES-1035 computer to calculate the ground state of the water-molecule dimer with 38,700 configurations.

Keywords

Water Molecule Singlet State Configuration Interaction Ground Term Excited Configuration 

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Copyright information

© Plenum Publishing Corporation 1987

Authors and Affiliations

  • A. V. Luzanov
    • 1
  • G. T. Klimko
    • 1
  • A. L. Vul'fov
    • 1
  1. 1.Institute of Physical Organic Chemistry and Coal Chemistry, Academy of Sciences of the Ukrainian SSRKharkov UniversityDonetsk

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