Improvement of Polarized Double-Zeta Basis Sets for Molecular Interactions. Complexes of NH3, OH2 and FH with H+ and Li+
Document Type
Article
Journal/Book Title
Chemical Physics Letters
Publication Date
3-1984
Publisher
Elsevier
Volume
105
Issue
4
First Page
435
Last Page
439
Abstract
Interaction energies of a proton and lithium cation with NH3, OH2, and HF axe computed at the SCF and Møller-Plesset levels. It is found that the basis set superposition errors at all levels with the 6-3 1G** basis set may be greatly reduced by including an additional diffuse sp shell on first-row atoms; the exponent of this shell has been optimized to 0.1.
Recommended Citation
Latajka, Zdzisław, "Improvement of Polarized Double-Zeta Basis Sets for Molecular Interactions. Complexes of NH3, OH2 and FH with H+ and Li+" (1984). Chemistry and Biochemistry Faculty Publications. Paper 575.
https://digitalcommons.usu.edu/chem_facpub/575
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