A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS .3. GENERALIZATION FOR 3-BODY SYSTEMS AND FOR USING BOND FUNCTIONS

The simple BSSE-free SCF method (CHA/F) introduced in the previous par ts of this series is extended to the case of three subsystems, which m ay be either three weakly interacting molecules or a bimolecular syste m described by using bond functions. The CHA/F formalism is formulated in a more transparent manner, indicating also a straightforward way f or generalization to the case of an arbitrary number of subsystems. Th e illustrative calculations show the viability of using the CHA/F sche me for three-component systems. (C) 1996 John Wiley & Sons, Inc.