Effective core potentials for fully relativistic Dirac–Fock calculations
- 1 December 1981
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (11) , 5423-5431
- https://doi.org/10.1063/1.441943
Abstract
A fully relativistic effective core potential method has been developed for use in the valence-only Dirac–Fock self-consistent-field calculations for atoms and molecules. The effective potentials are constructed so that the atomic valence-only Dirac–Fock calculations reproduce the energies and the outer region of the corresponding valence spinors obtained from the full Dirac–Fock SCF calculations.Keywords
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