Keywords

Wave functionAb initioSpin–orbit interactionRelativistic quantum chemistryCoupling (piping)Orbit (dynamics)Dirac (video compression format)PhysicsSpin (aerodynamics)Ab initio quantum chemistry methodsQuantum mechanicsCore (optical fiber)Operator (biology)Fock spaceMoleculeChemistryMaterials science

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<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...

1980 The Journal of Chemical Physics 70 citations

Publication Info

Year
1981
Type
article
Volume
81
Issue
1
Pages
70-74
Citations
148
Access
Closed

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Walter C. Ermler, Yoon S. Lee, Phillip A. Christiansen et al. (1981). AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions. Chemical Physics Letters , 81 (1) , 70-74. https://doi.org/10.1016/0009-2614(81)85329-8

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DOI
10.1016/0009-2614(81)85329-8