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Uniform quality gaussian basis sets for molecular calculations. III. Charge optimized basis sets

✍ Scribed by R. A. Poirier; R. Daudel; I. G. Csizmadia

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 657 KB
Volume: 19
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560190420

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✦ Synopsis

Abstract

Gradient optimized constrained (2__s__ ≠ 2__p__) and unconstrained (2__s__ ≠ 2__p__) Gaussian 3G basis sets are reported for the first‐row atoms and ions X^O^, for Q = −2 to +4. Analytic equations have been fitted to the logarithm of the exponents as a function of the nuclear charge Z and formal charge Q. Consequently only two parameters Z and Q have to be specified in order to completely define a basis set.

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