The Gaussian expansions of the generalized relativistic effective core ## Ž . potential GRECP components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions
✦ LIBER ✦
Generalized relativistic effective core potential. I. Numerical calculations for atoms Hg through Bi
✍ Scribed by Tupitsyn, I. I.; Mosyagin, N. S.; Titov, A. V.
- Book ID
- 118748924
- Publisher
- American Institute of Physics
- Year
- 1995
- Tongue
- English
- Weight
- 425 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.470381
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The Kramers' restricted Hartree᎐Fock KRHF and second-order Ž . Møller᎐Plesset perturbation KRMP2 methods using relativistic effective core potentials Ž . RECP with spin᎐orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestrict