Empirical D3 Dispersion as a Replacement for ab lnitio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F17%3A00475333" target="_blank" >RIV/61388963:_____/17:00475333 - isvavai.cz</a>

Alternative codes found

RIV/61989592:15310/17:73584585

Result on the web

<a href="http://dx.doi.org/10.1021/acs.jctc.6b01198" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.6b01198</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.6b01198" target="_blank" >10.1021/acs.jctc.6b01198</a>

Result language

angličtina

Original language name

Empirical D3 Dispersion as a Replacement for ab lnitio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory

Original language description

In density functional theory-based symmetry-adapted perturbation theory (DFT-SAPT) interaction energy calculations, the most demanding step is the calculation of the London dispersion term. For this bottleneck to be avoided and DFT-SAPT to be made applicable to larger systems, the ab initio dispersion terms can be replaced by one calculated empirically at an almost negligible cost (J Phys. Chem. A 2011, 115, 11321-11330). We present an update of this approach that improves accuracy and makes the method applicable to a wider range of systems. It is based on Grimme's D3 dispersion correction for DFT, where the damping function is changed to one suitable for the calculation of the complete dispersion energy. The best results have been achieved with the Tang-Toennies damping function. It has been parametrized on the S66X8 data set for which we report density fitting DFT-SAPT/aug-cc-pVTZ interaction energy decomposition. The method has been validated on a diverse set of noncovalent systems including difficult cases such as very compact noncovalent complexes of charge-transfer type. The root-mean-square errors in the complete test set are 0.73 and 0.42 kcal mol(-1) when charge-transfer complexes are excluded. The proposed empirical dispersion terms can also be used outside the DFT-SAPT framework, e.g., for the estimation of the amount of dispersion in a calculation where only the total interaction energy is known.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GJ16-11321Y" target="_blank" >GJ16-11321Y: Efficient quantum-mechanical model for noncovalent interactions in large molecular systems</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Volume of the periodical

13

Issue of the periodical within the volume

4

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

1638-1646

UT code for WoS article

000399264200015

EID of the result in the Scopus database

2-s2.0-85017514864