Decomposition of electron density matrix and total energy of supermolecule in the method of non-orthogonal localized molecular orbitals
โ Scribed by S.A. Egupov
- Book ID
- 113257206
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 521 KB
- Volume
- 233
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
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
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