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Published December 21, 2020 | Version v1
Journal article Open

Ab initio effective one‐electron potential operators: Applications for charge‐transfer energy in effective fragment potentials

Creators

  • 1. Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland

Description

This work presents a theoretical procedure to reduce fragment-based methods of Quantum Chemistry into effective fragment potentials via the effective elimination of the electron repulsion integrals in terms of the effective one-electron potential operators (EOPs). Thus, the computational cost can be greatly reduced. Our method is discussed on an example of charge transfer energy formulation within the second generation of effective fragment potential method (EFP2), a commonly used ab initio force field.

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Blasiak.etal.JCC.2021.pdf

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Additional details

Funding

POLONEZ – SUPPORTING MOBILITY IN THE ERA THROUGH AN INTERNATIONAL FELLOWSHIP PROGRAMME FOR DEVELOPEMENT OF BASIC RESEARCH IN POLAND 665778
European Commission