CONFIGURATION INTERACTION SPACES WITH ARBITRARY RESTRICTIONS ON ORBITAL OCCUPANCIES

摘要

Configuration interaction (CI) spaces obtained from the full CI space by imposing arbitrary restrictions on the occupancies of molecular orbital (MO) groups are studied. It is proved that such restricted spaces are in a certain sense ''closed.'' Namely, in the course of the Hamiltonian matrix construction the excitations out of the chosen restricted CI space may be easily replaced by the excitations within this space. (C) 1996 John Wiley & Sons, Inc. [References: 8]