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The basis set superposition error in correlated electronic structure calculations

✍ Scribed by M. Gutowski; J.H. Van Lenthe; J. Verbeek; F.B. Van Duijneveldt; G. Chałasinski

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
516 KB
Volume
124
Category
Article
ISSN
0009-2614

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✦ Synopsis

A thorough investlgatlon ot the proper scheme to correct for basis set superpositlon errors is performed for the He dimer withm the CEPA(1) method. The BSSE proves. even for this small system, extremely difficult to avoid, and it is m no way negligible. Through comparison wth perturbation-theory estimates of the interaction energy, we conclude that the full counterpolse correctlon should be applied rather than a scheme omitting the occupied orbitals of the ghost.

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