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Basis-set superposition errors in tightly bound systems

✍ Scribed by Vudhichai Parasuk; Jam Almlöf; Bradley DeLeeuw

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
501 KB
Volume
176
Category
Article
ISSN
0009-2614

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✦ Synopsis

Basis-set superposition corrections to properties of tightly bound systems have been studied. The effects are demonstrated for two different properties: the dissociation energy ofN, and the geometrical conformation of C,. The definition of these corrections is somewhat ambiguous, since the constituent fragments are not always as well defined as in weakly bound systems. The energy effect ofthese corrections is significant, and usually amounts to several kcal/mol even with large basis sets

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