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Extended basis sets for the transition metals yttrium through cadmium
Author(s) -
Hansen Lillian M.,
Marynick Dennis S.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110410
Subject(s) - yttrium , basis set , basis (linear algebra) , sto ng basis sets , gaussian , ab initio , transition metal , redundancy (engineering) , basis function , computational chemistry , cartesian coordinate system , chemistry , mathematics , linear combination of atomic orbitals , physics , computer science , quantum mechanics , mathematical analysis , geometry , density functional theory , biochemistry , organic chemistry , catalysis , operating system , oxide
Extended Slater basis sets were developed for the transition metals yttrium through cadmium. Gaussian expansions of these basis sets are extremely useful for ab initio methods which employ six Cartesian Gaussians for the description of the d orbitals. The s ‐type function generated from the symmetric combination of the x 2 , y 2 , and z 2 Cartesian Gaussians is used to describe the 4 s region, thereby reducing the overall number of functions for molecular calculations and reducing the redundancy in the basis set.