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A systematic preparation of new contracted Gaussian‐type orbital sets. VIII. MINI ‐1 and MIDI ‐1 sets for Ga through Cd
Author(s) -
Sakai Yoshiko,
Tatewaki Hiroshi,
Huzinaga Sigeru
Publication year - 1982
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.540030103
Subject(s) - basis (linear algebra) , gaussian , sto ng basis sets , midi , benchmark (surveying) , type (biology) , molecular orbital , atomic orbital , chemistry , physics , mathematics , computational chemistry , combinatorics , molecule , quantum mechanics , geometry , molecular orbital theory , geology , geodesy , paleontology , acoustics , electron
Minimal contracted Gaussian basis sets are presented for Ga through Cd. Characteristically these Gaussian‐based minimal sets give far better d orbital energies than those by minimal STO basis sets. These new basis sets were tested on Br 2 for which a new benchmark calculation was also performed. The test result is satisfactory in that these basis sets produce good general agreement with the near Hartree–Fock calculation with respect to the molecular spectroscopic constants.