Optimized Gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga—Kr
✍ Scribed by J.-P. Blaudeau; L. A. Curtiss
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 162 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Correlation-consistent valence basis sets were developed for the third-row main block Ž . elements K, Ca, GaᎏKr for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree᎐Fock and correlation calculations. Spin᎐orbit splittings for atoms and molecules are calculated and compared to experiment. These calculations use the approximate spin᎐orbit operator from the relativistic effective core potentials. The use of these results in the calculation of accurate thermochemical data is discussed.