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Structure and properties of transition‐metal compounds. A systematic study of basis set effects in ab initio SCF calculations
Author(s) -
Barandiaran Z.,
Seijo L.,
Huzinaga S.,
Klobukowski M.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290504
Subject(s) - transition metal , chemistry , basis set , ab initio , electronic structure , valence (chemistry) , computational chemistry , molecule , basis (linear algebra) , metal , context (archaeology) , atom (system on chip) , gaussian , atomic physics , physics , density functional theory , mathematics , organic chemistry , geometry , catalysis , paleontology , computer science , biology , embedded system
The recently developed Gaussian basis functions [2] were used in calculations on the ground electronic states of molecules containing transition‐metal atoms: ScF 3 , TiCl 4 , ZrCl 4 , Cr(CO) 6 , Ni(CO) 4 , CuF, CuCl, Zn(CH 3 ) 2 , and Cd(CH 3 ) 2 . The usefulness of minimal basis sets, the importance of splitting of the valence part of the minimal basis sets, the role of the triple splitting of the d ‐block functions, and the need for p ‐, d ‐, and f ‐type polarization functions were discussed in the context of the geometrical structure and the firstorder electronic properties of the transition‐metal atom compounds.