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Variable bases in SCF MO calculations

✍ Scribed by R. Moccia

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 348 KB
Volume: 5
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)85134-x

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✦ Synopsis

Rcccivcd 10 Xovcmbcr 1069

Explicit expressions derived for the first. second and third derivatives of the SCF energy with respect to par:imcters which cnn be contxincd both in the one clcctron part of the Hamiltoninn nnd esplicitly in the basis functions. Scvcrnl useful applications arc proposed.

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