BSSE-free description of the formamide dimers

A. Bende, Á Vibók, G. J. Halász, S. Suhai

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The different configurations (linear, zig-zag, and cyclic) of formamide dimers have been studied at the level of both Hartree-Fock (HF) and second order Møller-Plesset perturbation theory (MP2). The widely used a posteriori Boys-Bernardi "counterpoise" (CP) correction scheme has been compared with our a priori methods utilizing the "chemical Hamiltonian approach" (CHA). The appropriate interaction energies have been calculated in six different basis sets (6-31G, 6-31G**, DZV, DZP, TZV, and cc-pVDZ).

Original languageEnglish
Pages (from-to)617-622
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume84
Issue number6
DOIs
Publication statusPublished - Sep 20 2001

Keywords

  • Basis set superpositions error (BSSE)
  • Binding energy
  • Chemical Hamiltonian approach (CHA)
  • Formamide dimer
  • Intermolecular interaction

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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