ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560340308
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