A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations.

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Authors: Xiaoliang Pan; Kwangho Nam; Evgeny Epifanovsky; Andrew C. Simmonett; Edina Rosta; Yihan Shao

Journal title: The Journal of Chemical Physics

Journal number: 1

Journal publisher: American Institute of Physics

Published year: 2021

DOI identifier: 10.1063/5.0038120

ISSN: 0021-9606