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Size-consistency corrections for configuration interaction calculations

✍ Scribed by L. Meissner

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 542 KB
Volume: 146
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)87431-1

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✦ Synopsis

A new formula for estimating the size-consistency error in double-excitation CI calculations is suggested. A generalization to the case of multi-reference CID calculations is also proposed. Both corrections are tested on H20, BeH2 and the model H8 for which full-C1 comparisons are available.

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