Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

Journal of Chemical Theory and Computation
Pavlo O DralWalter Thiel

Abstract

Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core-valence interactions), which yields systematic improvements both for ground-state and excited-state properties. In this Article, we describe the underlying theoretical formalism of the OMx methods and their implementation in full detail, and we report all relevant OMx parameters for hydrogen, carbon, nitrogen, oxygen, and fluorine. For a standard set of mostly organic molecules commonly used in semiempirical method development, the OMx results are found to be superior to those from standard MNDO-type methods. Parametrized Grimme-type dispersion corrections can be added to OM2 and OM3 energies to provide a realistic treatment of noncovalent interaction energies, as demonstrated for the complexes in the S22 and S66×8 test 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
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 25, 2017·Journal of Chemical Theory and Computation·Abir GangulyWalter Thiel
Apr 1, 2017·Physical Chemistry Chemical Physics : PCCP·Johannes T MargrafRodney J Bartlett
Oct 6, 2018·Physical Chemistry Chemical Physics : PCCP·Xiaojuan PangFuli Li
Jan 23, 2019·Scientific Data·Viki Kumar PrasadGino A DiLabio
Nov 2, 2019·Physical Chemistry Chemical Physics : PCCP·Grygoriy A DolgonosA Daniel Boese
Nov 18, 2018·Journal of Molecular Modeling·Maximilian KriebelTimothy Clark
Oct 24, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Gerhard KönigDarrin M York
Dec 26, 2018·Molecular Simulation·Gerhard KönigDarrin M York
Apr 18, 2019·Journal of Molecular Modeling·Johannes T Margraf, Pavlo O Dral
Nov 24, 2020·Journal of Computational Chemistry·Rebecca L M Gieseking
Dec 19, 2020·Physical Chemistry Chemical Physics : PCCP·Markus BurschStefan Grimme
Dec 24, 2020·Physical Chemistry Chemical Physics : PCCP·Joanna Jankowska, Robert W Góra
Mar 25, 2021·Briefings in Bioinformatics·Christoph A Krettler, Gerhard G Thallinger
Apr 21, 2021·Physical Chemistry Chemical Physics : PCCP·Mudong Feng, Michael K Gilson
Jun 19, 2021·Physical Chemistry Chemical Physics : PCCP·Diandong TangWei-Hai Fang
Jul 10, 2021·The Journal of Chemical Physics·Tetiana ZubatiukSergei Tretiak
Jul 13, 2021·The Journal of Physical Chemistry Letters·Mattia BondanzaBenedetta Mennucci
Apr 19, 2019·Journal of Chemical Theory and Computation·Van Quan VuongStephan Irle
Jul 2, 2020·Journal of Chemical Theory and Computation·Guoqing ZhouSergei Tretiak
Aug 14, 2020·The Journal of Physical Chemistry. a·Hagen NeugebauerStefan Grimme
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 3, 2019·The Journal of Physical Chemistry. a·Franziska E WolffTomasz A Wesołowski
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

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Software Mentioned

OM3
OM
MOPAC2012
D3T
FLUOR
OM2
MNDO2005
MNDO

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