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

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−14s1 and 3dn−24s2 configurations. The properties of different expansion patterns have been tested in atomic calculations for the chromium atom.

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