A many-body energy decomposition analysis (MB-EDA) scheme based on a target state optimization self-consistent field (TSO-SCF) method-Reference-Cited by-同舟云学术

A many-body energy decomposition analysis (MB-EDA) scheme based on a target state optimization self-consistent field (TSO-SCF) method

Published:2024 Issue:25 Volume:26 Page:17549-17560
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tang Zhen¹²,Zhu Hong¹²^ORCID,Pan Zhijun²,Gao Jiali¹²³,Zhang Jun²^ORCID

Affiliation:

1. Peking University Shenzhen Graduate School, Shenzhen, Guangdong 518055, People's Republic of China

2. Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen, Guangdong 518055, People's Republic of China

3. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455, USA

Abstract

In this paper, we combine an energy decomposition analysis (EDA) scheme with many-body expansion (MBE) to develop a MB-EDA method to study the cooperative and anti-cooperative effects in molecular cluster systems.

Funder

Shenzhen Bay Laboratory

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D4CP01259C

Reference83 articles.

1. A.Stone , The theory of intermolecular forces , Oxford University Press , Oxford, UK , 1996

2. I.Kaplan , Intermolecular interactions: Physical picture, computational methods and model potentials , John Wiley & Sons Ltd , England , 2006

3. State of the Art and Challenges of the ab Initio Theory of Intermolecular Interactions

4. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

5. Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns