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

Autor: Błasiak B; Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland., Bednarska JD; Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland., Chołuj M; Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland., Góra RW; Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland., Bartkowiak W; Department of Physical and Quantum Chemistry, Faculty of Chemistry, Wrocław University of Science and Technology, Wrocław, Poland.

Publikováno v: Journal of computational chemistry [J Comput Chem] 2021 Mar 05; Vol. 42 (6), pp. 398-411. Date of Electronic Publication: 2020 Dec 21.