Compact and accurate valence bond functi
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P.C. Hiberty; J.P. Flament; E. Noizet
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Article
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1992
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Elsevier Science
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English
⚖ 653 KB
A way of computing reliable and very compact ab initio classical valence bond wavefunctions is presented. The method deals with a minimal number of configuration-state functions (CSFs), with only one per Lewis structure necessary to describe the active part of a chemical system since each CSF is all