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Extended basis sets for the transition metals yttrium through cadmium

✍ Scribed by Lillian M. Hansen; Dennis S. Marynick

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 494 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110410

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✦ Synopsis

Slater basis sets were developed for the transition metals yttrium through cadmium. Gaussian expansions of these basis sets are extremely useful for ab initio methods which employ six Cartesian Gaussians for the description of the d orbitals. The s-type function generated from the symmetric combination of the x 2 , y2, and z 2 Cartesian Gaussians is used to describe the 4s region, thereby reducing the overall number of functions for molecular calculations and reducing the redundancy in the basis set.

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