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physics.chem-ph2020
Ab Initio Effective One-Electron Potential Operators. II. Applications for Exchange-Repulsion Energy in Effective Fragment Potentials
Bartosz Błasiak, Robert W. Góra, Wojciech Bartkowiak
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge…
physics.chem-ph2020
Ab Initio Effective One-Electron Potential Operators. I. Applications for Charge-Transfer Energy in Effective Fragment Potentials
Bartosz Błasiak, Joanna D. Bednarska, Marta Chołuj +1
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extende…