The BSSE-free SCF procedure "CHA/F" for calculating intermolecular interactions has been generalized to the case when more than two subsystems are involved. This permits the calculations to be performed for systems consisting of several weakly interacting molecules, and it offers the possibility of introducing "bond functions" in the CHA framework. Sample calculations are presented for hydrogen fluoride chains of different lengths, which show the "collective effect" of the hydrogen bonding and its saturation as the chain length increases.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry