Supplemental basis functions for the second transition row elements

It is noted that for molecular calculations, the basis sets presented by Huzinaga (1977) need to be augmented by (1) 5p functions to describe the 5s - 5p near degeneracy; (2) a diffuse 4d function to provide for a balanced description of the 5s2 4dn, 5s1 4d(n+1), and 4d(n+2) states of the atom; and...

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Bibliographische Detailangaben

Veröffentlicht in:	The Journal of chemical physics 1983-10, Vol.79 (7), p.3600-3602
Hauptverfasser:	Walch, S. P., Nelin, C. J., Bauschlicher, C. W., Jr
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Chemistry And Materials (General) Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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