A new minimal Gaussian basis set for molecular calculations
- 15 January 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (2), 1385-1391
- https://doi.org/10.1063/1.439203
Abstract
A new method of obtaining three‐term Gaussian expansions for use as basis sets is presented. The basis sets are given for the first row atoms and sulfur and nickel at their ground states. The expansions were obtained by a least squares fitting and atomic optimization. An application of these sets to atomic and molecular calculations is also made.Keywords
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