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Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules

Само за регистроване кориснике
2017
Аутори
Gruden, Maja
Anđelković, Ljubica
Jissy, Akkarapattiakal Kuriappan
Stepanović, Stepan
Zlatar, Matija
Cui, Qiang
Elstner, Marcus
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документу
Апстракт
Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases p...rovide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.

Кључне речи:
DFTB / transition state optimization / barrier heights / reaction energies
Извор:
Journal of Computational Chemistry, 2017, 38, 25, 2171-2185
Издавач:
  • Wiley, Hoboken
Финансирање / пројекти:
  • Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
  • National Institutes of Health (NIH) [R01-GM106443]
  • German Academic Exchange Service (DAAD)
  • Serbian-German bilateral project [451-03-01038/2015-09/7]
Напомена:
  • Peer-reviwed version: http://cer.ihtm.bg.ac.rs/handle/123456789/2734

DOI: 10.1002/jcc.24866

ISSN: 0192-8651

PubMed: 28736893

WoS: 000407616400005

Scopus: 2-s2.0-85027395007
[ Google Scholar ]
36
24
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/2131
Колекције
  • Radovi istraživača / Researchers' publications
Институција/група
IHTM
TY  - JOUR
AU  - Gruden, Maja
AU  - Anđelković, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2131
AB  - Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
VL  - 38
IS  - 25
SP  - 2171
EP  - 2185
DO  - 10.1002/jcc.24866
ER  - 
@article{
author = "Gruden, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
abstract = "Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules",
volume = "38",
number = "25",
pages = "2171-2185",
doi = "10.1002/jcc.24866"
}
Gruden, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry
Wiley, Hoboken., 38(25), 2171-2185.
https://doi.org/10.1002/jcc.24866
Gruden M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry. 2017;38(25):2171-2185.
doi:10.1002/jcc.24866 .
Gruden, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" in Journal of Computational Chemistry, 38, no. 25 (2017):2171-2185,
https://doi.org/10.1002/jcc.24866 . .

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