Use of Atomic SCF Functions with Minimal Basis Sets
β Scribed by Thorhallsson, Jon
- Book ID
- 111678562
- Publisher
- American Institute of Physics
- Year
- 1968
- Tongue
- English
- Weight
- 380 KB
- Volume
- 49
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Matrix Dirac-Fock-Breit self-consistent field calcutations have been performed on heavy atoms up to Rn using large geometric basis sets of Gaussian-type functions. Results of the calculations on Yb, Hg, Pb and Rn are presented. For Hg, a number of Dirac-Fock-Breit calculations were performed in whic
Basis sets developed for use with effective core potentials describe pseudo-orbitals rather than orbitals. The primitive Gaussian functions and the contraction coefficients in the basis set must therefore both describe the valence region effectively and allow the pseudo-orbital to be small in the co
First ionization potentials and electron affinities have been calculated for the atoms hydrogen to neon using singk, double and triple pussian functions. The results help to explain why those. simple ab initio methods which imptoy minimal basis sets of single gaussian-type orbiti experience difficul