✦ LIBER ✦

One-center two electron repulsion parameters in the π and all-valence semi-empirical theories

✍ Scribed by Suehiro Iwata

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 548 KB
Volume: 57
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)80444-8

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✦ Synopsis

To examiue the applicability of the ro =Ip -EA approximation to all-valence semi-empirical CI calculations, two simple modeIs are studied. One is the model for zr theory and the other is for alLvalence theory. It is demonstxMed that we cannot use the same twc electron repulsion integrals in the sr only CI and in the all valexxe CI. The true effective parameters for x orbitak are evahated within the second model from fmt principles by using a method recently proposed by Iwata and Freed.