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SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O

โœ Scribed by Hiroshi Nakatsuji; Kimihiko Hirao; Yoshihiro Mizukami

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
275 KB
Volume
179
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 1.4%.

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