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SCF MO LCAO calculations of the potential hypersurface of H2CLiF in the singlet and lower triplet states

✍ Scribed by I. A. Abronin; R. Zagradnik; G. M. Zhidomirov


Publisher
SP MAIK Nauka/Interperiodica
Year
1980
Tongue
English
Weight
415 KB
Volume
21
Category
Article
ISSN
0022-4766

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SAC-CI and full-CI calculations for the
✍ Hiroshi Nakatsuji; Kimihiko Hirao; Yoshihiro Mizukami πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 275 KB

The accuracy of the SAC-Cl (symmetry-adapted-cluster configuration-interaction) method is examined for the singlet and triplet excited states of Hz0 by comparison with the full-Cl results for the [4s2p] basis set. The SAC-C1 results for the excitation energy agree with the full-Cl results to within