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Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials
- Source :
- Molecular Physics; October 1988, Vol. 65 Issue: 2 p295-312, 18p
- Publication Year :
- 1988
-
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.
Details
- Language :
- English
- ISSN :
- 00268976 and 13623028
- Volume :
- 65
- Issue :
- 2
- Database :
- Supplemental Index
- Journal :
- Molecular Physics
- Publication Type :
- Periodical
- Accession number :
- ejs11635340
- Full Text :
- https://doi.org/10.1080/00268978800101041