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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry