A study of localized molecular orbitais by the group theory method and its approach to the many-electron correlation problem: Part 2. The point group symmetry and calculation program of spin-free Hamiltonian matrix elements
โ Scribed by Taijin Zhou
- Book ID
- 113257424
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 536 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
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