Gaussian expansions of minimal STO basis for calculations in molecular quantum mechanics
β Scribed by M. Klessinger
- Book ID
- 104792515
- Publisher
- Springer
- Year
- 1969
- Tongue
- English
- Weight
- 653 KB
- Volume
- 15
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A mixed atomic basis set formed with ls Slater-type orbitals and 1s floating spherical Gaussian orbitals is implemented. Evaluation of multicenter integrals is carried out using a method based on expansion of binary products of atomic basis functions in terms of a complete basis set, and a systemati
Radial wavefunctions in quantum scattering calculations are expanded in terms of two shape functions for each finite element. This approach is the R matrix version of Kohn's variational method and also directly applicable to Smatrix in the log-derivative version. The linear algebra involved amounts