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Note on the generation of Gaussian bases for pseudopotential calculations

✍ Scribed by Márcio H. F. Bettega; Alexandra P. P. Natalense; Marco A. P. Lima; Luiz G. Ferreira

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 268 KB
Volume: 60
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)60:4<821::aid-qua4>3.0.co;2-z

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✦ Synopsis

We present a technique to generate Cartesian Gaussian bases for electronic configuration and cross-section calculations on molecules. The technique is specially useful for pseudopotential work, when the bases cannot be tabulated because they depend on the specific choice of the pseudopotential.

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