On the use of gaussian-type functions in dirac–fock basis set expansion calculations
✍ Scribed by Yasuyuki Ishikawa; Hideo Sekino
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 295 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational
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
The frequency-independent Breit interaction is treated self-consistently in Dirac-Fock Gaussian basis set calculations on the Be atom and Ne6+, Arr4+ and Sn46+ Ions. The results of the calculations on Be are in excellent agreement with both Desclaux's benchmark numerical pcrturbative calculations an
The solutions of the matrix representation of the Dirac equation obtained by expansion in Gaussian basis sets are examined. The basis sets consist of non-relativistically energy-optimized Cartesian Gaussians, properly balanced by a basis set constraint, or a generalized modified [a • p] representati