화학공학소재연구정보센터
Journal of Chemical Physics, Vol.101, No.4, 2986-2994, 1994
Pseudospectral Contracted Configuration-Interaction from a Generalized Valence-Bond Reference
A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown to allow for unprecedented multiconfiguration self-consistent-held calculations on large molecules.