2ND-ORDER MOLLER-PLESSET PERTURBATION-THEORY CALCULATIONS WITH RELATIVISTIC EFFECTIVE CORE POTENTIALS INCLUDING SPIN ORBIT OPERATORS

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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 (MP2). 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 PbH4 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.
Publisher
ELSEVIER SCIENCE BV
Issue Date
1991-12
Language
English
Article Type
Article
Keywords

ELECTRONIC-STRUCTURE; PSEUDOPOTENTIAL CALCULATIONS; SCF CALCULATIONS; ABINITIO; STATES; CHEMISTRY; MOLECULES; ATOMS; BR-2; TIH

Citation

CHEMICAL PHYSICS LETTERS, v.187, no.3, pp.302 - 308

ISSN
0009-2614
URI
http://hdl.handle.net/10203/65839
Appears in Collection
CH-Journal Papers(저널논문)
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