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Monomer geometry relaxation and the basis set superposition error

✍ Scribed by I. Mayer; P.R. Surján

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
161 KB
Volume
191
Category
Article
ISSN
0009-2614

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✦ Synopsis

Possible generalizations of the Boys-Bernardi counterpoise correction scheme to the case of relaxed monomer geometries is discussed. It is emphasized that the monomer relaxation energy should be calculated in the basis of free monomers, because it becomes ambiguous in the supermolecule basis.

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