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Gaussian basis sets for polarizability calculations

✍ Scribed by Philip A. Christiansen; E.A. McCullough Jr.

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 472 KB
Volume: 55
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)84009-3

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✦ Synopsis

A simple set of rules for choosing gaussian basis sets for molecular pola+ability calculations is proposed. The rules have been applied in coupled Hartree-Fock calculations on several frrst row diatomics and have been found to give polarizabilities accurate to within 2%. Because of their simolicitv and lack of laborious exponent optimization, the rules should prove especially useful for polyatomic mobcde cak&tio~

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