The symmetric group approach SGA is used to derive formulas for the Hamiltonian matrix elements between perturbatively generated, highly contracted Ž . configuration state functions CSF . The first-order Møller᎐Plesset, Epstein᎐Nesbet, and Krylov corrections are examples of such CSFs. They have been
Computer-aided construction of symmetry adapted wave functions and matrix elements
✍ Scribed by G. Heldmann; P. Schnupp
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 454 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0021-9991
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The analysis of the Brillouin conditions in a chain of groups is used to Ž . Ž . explain why self-consistent field SCF , multiconfigurational SCF MCSCF , or Ž . configuration interaction CI methods can lead to an unbalanced description of the potential energy hypersurfaces along symmetry-broken path