The chemical Hamiltonian approach in density functional theory

Martina Kieninger, Sándor Suhai, István Mayer

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The chemical Hamiltonian approach (CHA) for handling the basis set superposition error problem in intermolecular interactions has been implemented within density functional theory (DFT) using Gaussian atomic basis sets. As test examples, the potential curves of the water dimer were calculated using the Vosko-Wilk-Nusair, Becke-Perdew and Perdew exchange-correlation functionals. Comparisons with the counterpoise correction method show that CHA within DFT performs as well as previously for Hartree-Fock.

Original languageEnglish
Pages (from-to)485-490
Number of pages6
JournalChemical Physics Letters
Issue number6
Publication statusPublished - Dec 9 1994


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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