✦ LIBER ✦

An alternative parameterization of electron repulsion terms in mndo and amI

✍ Scribed by Mary McCourt; Jane Denton; James W. Mclver Jr

Publisher: Elsevier Science
Year: 1988
Tongue: French
Weight: 419 KB
Volume: 44
Category: Article
ISSN: 0040-4020
DOI: 10.1016/s0040-4020(01)86245-1

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✦ Synopsis

An alternative method of parametcrlzing the two electron coulomb integral6 in MNDO and AYl ir dexribed.

Although the method is uted to clolcly approrirmte the Dcwar and Thiel integab, the foOrmairm and the resulting formula6 are much simple: and computationally more efficient. The method rtrictly obeys rotational invariance. give6 integral6 and their derivatives directly in 6pacc &cd carte6ian coordinato, can be ured with arbitrary barir 6ets and giver the correct behavior both at the large and rmall (united atom) Lmitr of the inter. atomic distance. The integds are numericaiiy cotalpared with those of Derar and Thiel.

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