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Size-consistent self-consistent combination of selected CI and perturbation theory

✍ Scribed by J. Meller; J.L. Heully; J.P. Malrieu

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
642 KB
Volume
218
Category
Article
ISSN
0009-2614

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✦ Synopsis

The present work proposes a consistent combination of two recently reported computational schemes, namely a size-consistent selected CI and a non-divergent second-order perturbation evaluation. The method treats large doubles (and any set of higher excited determinants) in a variational manner and the small doubles in a perturbative mode, without any unlinked contributions and exactly treating the EPV terms. Strict separability into closed-shell subsystems is ensured if the localized MOs are used. The efficiency of our proposal is illustrated by a few calculations (NHs in the DZP basis set, Hz0 in the DZ basis set and the water dimer 2(HrO)).

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