Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials
- 10 October 1988
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 65 (2) , 295-312
- https://doi.org/10.1080/00268978800101041
Abstract
Revised values of core pseudopotential parameters are presented together with optimized PS-31 G valence basis sets for atoms from Li to Ca and from Ga to Kr. Studies with more than thirty test molecules indicate a very good agreement with 6–31 G results for atomization energies, geometries, dipole moments and force constants.Keywords
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