화학공학소재연구정보센터
Journal of Chemical Physics, Vol.112, No.17, 7293-7299, 2000
Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution
In this paper we prove that a configuration interaction electronic structure calculation on a supermolecule that contains only single excitations includes dispersion interactions between the two subsystems when energy differences are taken between the Hartree-Fock (molecular orbital) ground state and low energy excited states in which single excitations dominate. This theorem is proven up to second order in perturbation theory.