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In Paper I, the effective one-electron potentials (OEP) method was introducedand demonstrated as an efficient approach to reduce the computational cost ofevaluation of the charge-transfer interaction energy within the effectivefragment potential method (EFP2) by an average factor of 20, making it nolonger a bottleneck in EFP2-based simulations of complex systems. Here, the OEPtechnique is used to enhance computational efficiency in evaluating theexchange-repulsion EFP2 interaction energy by redefining the first-orderrepulsive term of Murrell et al. [Murrell et al., Proc. R. Soc. Lond. A 284,566 (1965)] through the extended density fitting in incomplete auxiliary basis.In the proposed approach the evaluation of the kinetic energy integrals is nolonger required and the computational cost can be reduced roughly by a factorof 1.5 as compared to the original EFP2 formulation.

Ab Initio Effective One-Electron Potential Operators. II. Applications for Exchange-Repulsion Energy in Effective Fragment Potentials