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Gaussian basis sets for the fifth row elements, Mo‐Cd, and the sixth row elements W‐RN
Author(s) -
Gropen Odd
Publication year - 1987
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.540080708
Subject(s) - type (biology) , basis (linear algebra) , gaussian , mathematics , sto ng basis sets , combinatorics , energy (signal processing) , basis function , basis set , chemistry , geometry , mathematical analysis , computational chemistry , statistics , linear combination of atomic orbitals , ecology , biology , density functional theory
Gaussian basis sets, consisting of 17 s‐type, 12 p‐type, and 8 d‐type functions, for the fifth row elements, MoCd, and 19 s‐type, 14 p‐type (16 p‐type), 10 d‐type and 5 f‐type functions for the sixth row elements, WRn, are presented. The basis sets are of double zeta quality, and are optimized to .002 a.u. in the energy. The energies are compared with D.Z. STO basis sets.