AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions
- 1 July 1981
- journal article
- Published by Elsevier BV in Chemical Physics Letters
- Vol. 81 (1), 70-74
- https://doi.org/10.1016/0009-2614(81)85329-8
Abstract
No abstract availableKeywords
This publication has 23 references indexed in Scilit:
- Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculationsThe Journal of Chemical Physics, 1980
- Spin–orbit coupling and inelastic transitions in collisions of O(1D) with Ar, Kr, and XeThe Journal of Chemical Physics, 1979
- Molecular spinors from the quasi-relativistic pseudopotential approachChemical Physics Letters, 1979
- Relativistic effects on chemical propertiesAccounts of Chemical Research, 1979
- Ab initio studies of the electronic structure and geometry of uranium pentafluoride using relativistic effective core potentialsJournal of the American Chemical Society, 1979
- Application of effective potentials to relativistic hartree—fock calculationsChemical Physics Letters, 1978
- Relativistic Quantum ChemistryAdvances in Quantum Chemistry, 1978
- A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electronsThe Journal of Chemical Physics, 1976
- Relativistic self-consistent-field (RSCF) theory for closed-shell moleculesThe Journal of Chemical Physics, 1975
- A multiconfiguration relativistic DIRAC-FOCK programComputer Physics Communications, 1975