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A general tight-bin...
A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules
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- Xu, Yuan (author)
- Xiamen Univ, China
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- Zhang, Shu (author)
- Xiamen Univ, China
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- Lindahl, Erik (author)
- Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),CCBG;Linnaeus Ctr Biomat Chem, BMC
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- Friedman, Ran (author)
- Linnéuniversitetet,Institutionen för kemi och biomedicin (KOB),Avancerade material,Vatten,CCBG;Linnaeus Ctr Biomat Chem, BMC
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- Wu, Wei (author)
- Xiamen Univ, China
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- Su, Peifeng (author)
- Xiamen Univ, China
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(creator_code:org_t)
- AIP Publishing, 2022
- 2022
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 157:3
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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. Published under an exclusive license by AIP Publishing.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Fysikalisk kemi
- Physical Chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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