## 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
On the rapid computation of matrix elements
β Scribed by Franklin Prosser; Stanley Hagstrom
- Publisher
- John Wiley and Sons
- Year
- 1968
- Tongue
- English
- Weight
- 564 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
The calculation of matrix elements involving nonorthogonal orbitals is speeded up by recognizing the orthogonalities between orbitals, leading to generalized Slater rules. The block structure present in the overlap matrix makes an efficient evaluation of its cofactors possible. These cofactors are c
The problem of the computation of the matrix elements Z ( v , v ' ; k ) = [ q U ( r ) ( r -rJkqUr(r)dr, is considered when q u ( r ) and q J r ) are eigenfunctions related to a diatomic potential of the RKR type (defined by the coordinates of its turning points Pi with polynomial interpolations). Th
In this paper a new structure of computation to evaluate the inverse matrix has been performed, composing in an opportune way the bordering-method and the recursive partitioning method. The scheme reported is based on the block decomposition and on the elimination of the recursion in the process\_ T