Restricted and unrestricted hartree-fock calculations for atomic lithium
β Scribed by R.K Nesbet; R.E Watson
- Publisher
- Elsevier Science
- Year
- 1960
- Tongue
- English
- Weight
- 625 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0003-4916
No coin nor oath required. For personal study only.
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## Instrtut fur StralderrcJ~etme ml Ala_\ Piarlck Itrstltut jiir h'oliletlforsc~ilo~g, 04330 ~h~llzerrn a d Ruler, West Gernlarly Rccetvcd 31 March 1980 Ab motto calculattons usmg basts sets of double-zeta qualtty m the valence regton were performed for GeH2 and SnH2 rn the 'Al and 3B1 states The
Spin-restricted and unrestricted post-Hartree-Fock calculations were carried out for clusters of triplet methylene and nitroxide radicals. The UHF-based methods such as UMP and QCISD followed by approximate spin projection provide reasonable energy differences between the high-and low-spin states of