Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

Journal of Chemical Theory and Computation
Pavlo O DralWalter Thiel

Abstract

The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the resulting OMx-Dn approaches offer a fast and robust treatment of noncovalent interactions. Here we evaluate the performance of the OMx and OMx-Dn methods for a variety of ground-state properties using a large and diverse collection of benchmark sets from the literature, with a total of 13035 original and derived reference data. Extensive comparisons are made with the results from established semiempirical methods (MNDO, AM1, PM3, PM6, and PM7) that also use the NDDO (neglect of diatomic differential overlap) integral approximation. Statistical evaluations show that the OMx and OMx-Dn methods outperform the other methods for most of the benchmark sets.

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Citations

Jan 16, 2016·Journal of Chemical Theory and Computation·Pavlo O DralWalter Thiel
May 12, 2016·PeerJ·Jimmy C KromannJan H Jensen
May 23, 2016·The Journal of Chemical Physics·Lasse Spörkel, Walter Thiel
Jul 6, 2016·Journal of Chemical Theory and Computation·Deniz TunaWalter Thiel
Jul 8, 2016·The Journal of Physical Chemistry. a·Heather J KulikTodd J Martínez
Oct 27, 2016·The Journal of Chemical Physics·Qiang Cui
Nov 4, 2016·The Journal of Physical Chemistry. a·Toru SaitoYu Takano
Mar 21, 2017·The Journal of Physical Chemistry. a·Yuan-Jun GaoWalter Thiel
Apr 1, 2017·Physical Chemistry Chemical Physics : PCCP·Johannes T MargrafRodney J Bartlett
Apr 25, 2017·Journal of Chemical Theory and Computation·Abir GangulyWalter Thiel
May 11, 2017·Journal of Chemical Theory and Computation·Xi-Chan GaoChang-Sheng Wang
Oct 6, 2018·Physical Chemistry Chemical Physics : PCCP·Xiaojuan PangFuli Li
Nov 4, 2017·The Journal of Chemical Physics·Anders S ChristensenQiang Cui
Apr 18, 2019·Journal of Molecular Modeling·Johannes T Margraf, Pavlo O Dral
Feb 6, 2020·Journal of Molecular Modeling·Johannes T MargrafTimothy Clark
Dec 26, 2018·Molecular Simulation·Gerhard KönigDarrin M York
Apr 18, 2019·Nature Chemical Biology·Michael E VinyardBrian B Liau
Dec 22, 2016·Journal of Colloid and Interface Science·Weiping LiuJ D Miller
May 13, 2021·Chemical Reviews·Ricardo M BorgesRyan S Renslow
Oct 27, 2020·Journal of Chemical Information and Modeling·Maho NakataToshiyuki Maeda
Sep 20, 2017·Journal of Chemical Theory and Computation·Felix A FaberO Anatole von Lilienfeld
Jan 21, 2020·ACS Omega·Kamonpan SanachaiThanyada Rungrotmongkol
Jan 13, 2018·The Journal of Physical Chemistry Letters·Dorit Shemesh, R Benny Gerber
Nov 14, 2017·The Journal of Organic Chemistry·Yiying Zheng, Walter Thiel
May 17, 2019·Journal of Chemical Theory and Computation·Hiroshi C Watanabe, Qiang Cui
Feb 9, 2019·Journal of Chemical Theory and Computation·Pavlo O DralWalter Thiel
Sep 7, 2018·Journal of Chemical Theory and Computation·Tamara Husch, Markus Reiher
Mar 4, 2020·The Journal of Physical Chemistry Letters·Pavlo O Dral
Aug 3, 2019·The Journal of Physical Chemistry. a·Xiya LuQiang Cui
Aug 3, 2017·Journal of Chemical Theory and Computation·Ming HuangDarrin M York
Oct 1, 2021·Journal of Computational Chemistry·Diego López-Carballeira, Tomáš Polcar
Dec 4, 2021·Nature Communications·Peikun ZhengPavlo O Dral

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Software Mentioned

MOPAC
MNDO2005
GMTKN24
OM
MNDO
OM2
MOPAC2012
hcno

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