The incorporation of atomic pseudopotentials in the calcula-Catalogue number: AAQL tion of the electronic structure of molecules and larger complexes leads to a decrease in the size of the problem since in Program obtainable from: CPC Program Library, Queen's the frozen core approximation only valen
Pseudopotential matrix elements in the gaussian basis
✍ Scribed by M. Kolář
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 95 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0010-4655
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📜 SIMILAR VOLUMES
## Abstract Steep high angular momentum Gaussian basis functions in the vicinity of a nucleus whose inner electrons are replaced by an effective core potential may lead to numerical instabilities when calculating matrix elements of the core potential. Numerical roundoff errors may be amplified to a
An efficient formalism for evaluating pseudopotential matrix elements with Gaussian-type solid harmonics of arbitrary angular momentum is presented. It is based on the tensor coupling technique, which is especially well suited for treating Gaussian-type solid harmonics of arbitrary angular momentum.
## Abstract Gaussian basis sets, consisting of 15 s‐type, 11 p‐type, and 6 d‐type functions, for the fourth‐row main group elements, In‐Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I~2~ and TeO~2~.