The two-electron terms of the no-pair Hamiltonian
- 15 January 1992
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 96 (2), 1227-1231
- https://doi.org/10.1063/1.462210
Abstract
New programs have been developed which enable us to calculate the two-electron terms of the no-pair Hamiltonian. We present all-electron calculations for the atoms Ag and Au with nonrelativistic and relativistic Hamiltonians. Self-consistent field ground state energies and orbital energies are reported. The configuration-interaction method is used to determine excitation energies, ionization potentials, and electron affinities. By comparing the results for different operators the effect of the relativistic correction of the two-electron integrals is investigated.Keywords
This publication has 34 references indexed in Scilit:
- General contraction of Gaussian basis sets. II. Atomic natural orbitals and the calculation of atomic and molecular propertiesThe Journal of Chemical Physics, 1990
- Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydridesThe Journal of Chemical Physics, 1987
- Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operatorsPhysical Review A, 1986
- Toward the variational treatment of spin‐orbit and other relativistic effects for heavy atoms and moleculesInternational Journal of Quantum Chemistry, 1986
- Critical coupling constants for relativistic wave equations and vacuum breakdown in quantum electrodynamicsPhysical Review A, 1985
- Foundations of the relativistic theory of many-electron atomsPhysical Review A, 1980
- Approximate relativistic corrections to atomic radial wave functions*Journal of the Optical Society of America, 1976
- Evaluation of molecular integrals over Gaussian basis functionsThe Journal of Chemical Physics, 1976
- SCF Hartree-Fock results for elements with two open shells and the elements francium to nobeliumAtomic Data and Nuclear Data Tables, 1973
- Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120Atomic Data and Nuclear Data Tables, 1973