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Reduced hamiltonian orbitals. I. a new approach to the many-electron problem

✍ Scribed by Ilyas Absar; A. J. Coleman

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
562 KB
Volume
10
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Reduced hamiltonian orbitals. II. Optima
Reduced hamiltonian orbitals. II. Optimal orbital basis sets for the many-electron problem
✍ Ilyas Absar πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 562 KB

## Abstract Optimal orbital exponents are approximated by minimization of the reduced Hamiltonian orbital ground state energy. They appear to be as good as and are obtained at much less expense than the values derived by the usual SCF exponent optimization scheme. Partitioning of energy into 0‐ener

Study of localized molecular orbitals us
Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV. The symmetry-adaptation of many-center integrals and hamiltonian matrix elements in MCSCF calculations
✍ Taijin Zhou; Aimin Liu πŸ“‚ Article πŸ“… 1994 πŸ› John Wiley and Sons 🌐 English βš– 682 KB

Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un

Study of localized molecular orbitals us
Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. III. Orthogonal bonded functions
✍ Taijin Zhou πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 627 KB

using the group symmetrical localized molecular orbitals (SLhfOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space-and spin-adapted antis