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Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

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Abstract

The second-order perturbation theory based on the locally projected molecular orbitals is developed. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the deficiency of the locally projected self-consistent field method for molecular interaction (LP SCF MO MI), and the potential energy curves calculated with aug-cc-pVDZ are very close to the corresponding curves of the counterpoise-corrected SCF energy. Only after adding the spin-exchanged dispersion type to the dispersion and intra-molecular pair correlation terms, the calculated potential energy curves become close to those of the counterpoise-corrected second-order Møller–Plesset (MP2). Pragmatic approaches for reducing the influence of the basis set superposition error are proposed.

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Author notes

  1. Takeshi Nagata

    Present address: Department of Chemistry, Iowa State University, Ames, IA, USA

Authors and Affiliations

  1. Center for Quantum Life Sciences and Graduate School of Science, Hiroshima University, ADSM 701, Kagamiyama, Higashi-Hiroshima, 739-8526, Japan

    Suehiro Iwata

  2. Computing and Communication Center, Kyusyu University, Fukuoka, Japan

    Takeshi Nagata

Authors
  1. Suehiro Iwata
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  2. Takeshi Nagata
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Correspondence to Suehiro Iwata.

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Iwata, S., Nagata, T. Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms. Theor Chem Acc 117, 137–144 (2007). https://doi.org/10.1007/s00214-006-0157-6

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  • DOI: https://doi.org/10.1007/s00214-006-0157-6

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