BSSE-FREE SCF ALGORITHM FOR TREATING SEVERAL WEAKLY INTERACTING SYSTEMS

The BSSE-free SCF procedure ''CHA/F'' for calculating intermolecular i nteractions has been generalized to the case when more than two subsys tems are involved. This permits the calculations to be performed for s ystems consisting of several weakly interacting molecules, and it offe rs the possibility of introducing ''bond functions'' in the CHA framew ork. Sample calculations are presented for hydrogen fluoride chains of different lengths, which show the ''collective effect'' of the hydrog en bonding and its saturation as the chain length increases.