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Integral approximations for LCAO-SCF calculations

✍ Scribed by O. Vahtras; J. Almlöf; M.W. Feyereisen

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 396 KB
Volume: 213
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)89151-7

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✦ Synopsis

Three-center approximations to the four-center integrals occurring in ab initio LCAO calculations are investigated. It is shown that significant gains in computer time can be obtained without sacrificing accuracy, if a suitable expansion basis is chosen.

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