A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules

Author:

Xu Yuan1,Zhang Shu1,Lindahl Erik2,Friedman Ran2ORCID,Wu Wei1ORCID,Su Peifeng1ORCID

Affiliation:

1. The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China

2. Department of Chemistry and Biomedical Sciences, Linnaeus University, 39182 Kalmar, Sweden

Abstract

In this work, a general tight-binding based energy decomposition analysis (EDA) scheme for intermolecular interactions is proposed. Different from the earlier version [Xu et al., J. Chem. Phys. 154, 194106 (2021)], the current tight-binding based density functional theory (DFTB)-EDA is capable of performing interaction analysis with all the self-consistent charge (SCC) type DFTB methods, including SCC-DFTB2/3 and GFN1/2-xTB, despite their different formulas and parameterization schemes. In DFTB-EDA, the total interaction energy is divided into frozen, polarization, and dispersion terms. The performance of DFTB-EDA with SCC-DFTB2/3 and GFN1/2-xTB for various interaction systems is discussed and assessed.

Funder

National Natural Science Foundation of China

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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3. Excimer Energies;The Journal of Physical Chemistry Letters;2023-03-17

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