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

Dral, P. O., Wu, X., Spörkel, L., Koslowski, A., Weber, W., Steiger, R., et al. (2016). Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation, 12(3), 1082-1096. doi:10.1021/acs.jctc.5b01046.

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 Creators:
Dral, Pavlo O.1, Author           
Wu, Xin1, Author           
Spörkel, Lasse1, Author           
Koslowski, Axel1, Author           
Weber, Wolfgang2, Author
Steiger, Rainer3, Author
Scholten, Mirjam4, Author
Thiel, Walter1, Author           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2BASF, Rue Marie de Bourgogne 58, 1000 Brussels, Belgium, ou_persistent22              
3none, Arbentalstrasse 204, 8045 Zürich, Switzerland, ou_persistent22              
4none, Leberberg 11, 65193 Wiesbaden, Germany, ou_persistent22              

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 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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Language(s): eng - English
 Dates: 2015-11-042016-01-142016-03-08
 Publication Status: Published in print
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.5b01046
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 12 (3) Sequence Number: - Start / End Page: 1082 - 1096 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832