Title: Decomposition of the interaction energy with counterpoise corrections to the basis set superposition error for dimers in solution. Method and application to the hydrogen fluoride dimer
Abstract: A method which introduces counterpoise corrections in the ab initio description of dimeric interactions in solution is proposed and tested on the HF dimer. A characteristic feature of the method is the introduction of an intermediate reference energy shift, called “partial desolvation”, for which two variants are examined. The method may be applied to different interaction energy decomposition schemes and to different variants of the counterpoise correction procedure.
Publication Year: 1988
Publication Date: 1988-05-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 28
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