Size-consistency corrections for configuration interaction calculations

A new formula for estimating the size-consistency error in double-excitation CI calculations is suggested. A generalization to the case of multi-reference CI-D calculations is also proposed. Both corrections are tested on H 2O, BeH 2 and the model H8 for which full-CI comparisons are available.

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Bibliographic Details
Published inChemical physics letters Vol. 146; no. 3; pp. 204 - 210
Main Author Meissner, L.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 06.05.1988
Elsevier Science
Subjects
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Water
Hydrogen Molecules
Self consistency
Theoretical study
Beryllium Hydrides
Configuration interaction
Triatomic molecule
Corrections
Comparative study
Calculating method
Inorganic compound
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Summary:A new formula for estimating the size-consistency error in double-excitation CI calculations is suggested. A generalization to the case of multi-reference CI-D calculations is also proposed. Both corrections are tested on H 2O, BeH 2 and the model H8 for which full-CI comparisons are available.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(88)87431-1