A systematic study of basis set effects in a b i n i t i o SCF calculations: Well-tempered Gaussian-type function basis set calculations on transition metal halides
- 1 June 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 84 (11) , 6315-6327
- https://doi.org/10.1063/1.450776
Abstract
Geometric structure and one-electron properties were calculated from the SCF wave functions of ScF3, YF3, CuF, AgF, CuCl, and AgCl. The large well-tempered Gaussian basis sets were used in the SCF calculations. The results thought to be approaching the near-Hartree–Fock quality were compared with results of previous calculations in which smaller basis sets were used. The comparison indicates that most of the information on these transition metal compounds, obtainable from near-Hartree–Fock calculations, may be reliably predicted using the smaller basis sets.Keywords
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