✦ LIBER ✦

Compact basis sets for LCAO-LSD calculations. Part I: Method and bases for Sc to Zn

✍ Scribed by J. Andzelm; E. Radzio; D. R. Salahub

Book ID: 102880645
Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 1021 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060604

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✦ Synopsis

A method for preparing compact orbital and auxiliary basis sets for LCAO-LSD calculations has been developed. The method has been applied to construct basis sets for first row transition metal atoms from Sc to Zn for the 3dn-'4s' and 3d"-'4s2 configurations. The properties of different expansion patterns have been tested in atomic calculations for the chromium atom.

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