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Second-order Møller-Plesset perturbation theory calculations with relativistic effective core potentials including spin-orbit operators

✍ Scribed by Sang Yeon Lee; Yoon Sup Lee

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
584 KB
Volume
187
Category
Article
ISSN
0009-2614

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✦ Synopsis

The two-component Hartree-Fock method using relativistic effective core potentials (RECP) is extended to include electron correlations by second-order Moller-Plesset perturbation theory (MPZ). The present method simultaneously treats electron correlation and all the relativistic effects in REP including spin-orbit effects. It is possible to estimate differential correlation effects on molecular properties due to the relativity and/or the spin-orbit interactions at the MP2 level using the present method. Test calculations have been performed for HX, X2, XY (X, Y = Br, I), and PbHl molecules. Spin-orbit and electron-correlation effects are rather small for the equilibrium bond lengths and dissociation energies of the tested molecules, but exhibit interesting trends.

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