Extension of SCF and DFT versions of chemical Hamiltonian approach toN interacting subsystems and an algorithm for their efficient implementation

Abstract

We extended Mayer's chemical Hamiltonian approach methods to N interacting subsystems at the self-consistent field and density functional levels of theory and discussed an efficient algorithm for the implementation. As an example, the energetics of linear (HF)n chains (n varies from 2 to 8) were calculated. © 1997 by John Wiley & Sons, Inc.