An average fock operator technique of approximate open-shell LCAO-MO-SCF calculation
β Scribed by Sankar Prasad Bhattachararyya; Mihir Chowdhury
- Book ID
- 112925232
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 1981
- Tongue
- English
- Weight
- 824 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0253-4134
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π SIMILAR VOLUMES
## Abstract The performance of a recently proposed scaled oneβelectron Hamiltonian (SOEH) model is tested against parallel sets of restricted openβshell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com
## Abstract __Ab initio__ LCAO SCF MO CI calculations of naphthalene are carried out with a minimal basis set to test an integral approximation scheme proposed in a previous paper. When 71.3 and 53.0% of the twoβelectron integrals are neglected, the errors in the SCF total energy are only β0.0534 a