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Applicability of the supermolecule MP2 approach to intermolecular interactions: He2 and Ne2

✍ Scribed by J. Sauer; P. Hobza; P. Čärsky; R. Zahradni'k

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
593 KB
Volume
134
Category
Article
ISSN
0009-2614

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✦ Synopsis

Arguments are given for applying the full counterpoise correction to eliminate properly the basis set superposition error in the correlation energy. Comparison is made with the intermolecular perturbation theory and more complete treatments (MP4, CEPA). The results for the dimers studied suggest that MP2 is a poor approximation. Even if very extended basis sets are used, hardly more than 65% of the stabilization energy is recovered.

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