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Uniform quality gaussian basis sets for molecular calculations. IV. Gradient and charged optimized basis sets for CH4

✍ Scribed by Raymond A. Poirier; Raymond Daudel; Imre G. Csizmadia

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 336 KB
Volume: 19
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560190421

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✦ Synopsis

Abstract

Comparison of the molecular Q‐optimized and molecular gradient optimized carbon basis sets for CH4 showed that molecular Q optimization is an excellent substitute to the more expensive molecular gradient optimization. The parameter Q of the Q optimization is related to the population (i.e., net charge) on the atom.

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