Gaussian basis sets for the transition metals of the first and second series
- 15 October 1981
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (8) , 3954-3961
- https://doi.org/10.1063/1.442552
Abstract
Gaussian basis sets consisting of, respectively, (13s, 7p, 5d) and (14s, 8p, 7d) Gaussian functions have been optimized for the transition metal atoms of the first and second series. The optimization criteria and the applicability of these atomic sets for molecular calculations are discussed.Keywords
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