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Ab initio effective one‐electron potential operators for elimination of electron repulsion integrals

In our recent paper that hit the cover of Journal of Computational Chemistry, a general method for effective one‐electron potentials (EOPs) based elimination of electron repulsion integrals is presented, that is tuned toward the fragment‐based calculation methodologies such as the second generation of the effective fragment potentials (EFP2) method. The EOP technique is applied to reduce the high computational costs of the effective fragment charge‐transfer (CT) terms being the bottleneck of EFP2 potentials. It is found that the computational cost of the EFP2 total interaction energy calculation can be reduced by up to 38 times when using the EOP‐based formulation of CT energy, as compared to the original EFP2 scheme, without compromising the accuracy for a wide range of weakly interacting neutral and ionic molecular fragments.

EOP-based charge-transfer interactions for EFP2 potentials