The use of a moment-optimized DZP basis set for describing the interaction in the water dimer

The recently proposed moment optimized double-zeta singly-polarized basis set (DZP), especially designed for calculations on molecular complexes, has been tested in its ability to describe the interactions in the water dimer by calculating SCF, dispersion and multipole energies. The results are simi...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1985-01, Vol.22 (1), p.185-199
Main Authors: Kroon-Batenburg, L.M.J., Van Duijneveldt, F.B.
Format: Article
Language:English
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Summary:The recently proposed moment optimized double-zeta singly-polarized basis set (DZP), especially designed for calculations on molecular complexes, has been tested in its ability to describe the interactions in the water dimer by calculating SCF, dispersion and multipole energies. The results are similar, in every term of the interaction energy, to those of the near-Hartree—Fock DZPP basis set, provided that the basis set superposition error is corrected for. Energy decompositions confirm that the acceptor angle dependence of the total interaction energy is determined by the multipole part of the Coulomb energy.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(85)85066-1