A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies
Author:
Affiliation:
1. Department of Chemistry
2. University of California
3. Berkeley
4. USA
5. Chemical Sciences Division
Abstract
A non-perturbative scheme for complete decomposition of energy and charge associated with charge transfer interaction into pairwise additive components.
Funder
National Science Foundation
U.S. Department of Energy
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D0CP05852A
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1. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
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