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
Relativistic universal Gaussian basis set for Dirac—Fock—Coulomb and Dirac—Fock—Breit SCF calculations on heavy atoms
✍ Scribed by A.B.F. Da Silva; G.L. Malli; Yasuyuki Ishikawa
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 367 KB
- Volume
- 203
- Category
- Article
- ISSN
- 0009-2614
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📜 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
A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr