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
Calculation of matrix elements in gaussian functions in the pseudopotential method
β Scribed by Yu. A. Borisov; D. G. Musaev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1982
- Tongue
- English
- Weight
- 120 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0022-4766
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π 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
The method of generating functions which was previously only employed for the spherical basis of harmonic-oscillator single-particle wave functions is here generalized to the deformed (=cylindrical = asymptotic) basis. One-center and two-center matrix elements which are important in fission or heavy