Compact contracted gaussian-type basis sets from Na to Ar: Application to molecular calculations
β Scribed by Yoshiko Sakai; Hiroshi Tatewaki; Sigeru Huzinaga
- Book ID
- 104580143
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 294 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a
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