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Core/valence partition and relativistic effects in effective potentials for transition metals (1988)

Pacios, L. Fernandez ; Calzada, P. Gomez

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 34 (1988), S. 267-277

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Two different versions, relativistic and nonrelativistic, of the “shape-consistent” effective potential (EP) formalism are analyzed in ab initio calculations for transition metals. The influence of alternative core/valence partitions on the reliability of the procedure is discussed. The accuracy of EP results for transition metals is shown to depend on adequate choices of the valence subspace and proper inclusion of relativistic effects.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560340308

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