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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
Authors:Yoshiko Sakai  Hiroshi Tatewaki  Sigeru Huzinaga
Abstract: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 Br2 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.
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