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  Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections

Dral, P. O., Wu, X., & Thiel, W. (2019). Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation, 15(3), 1743-1760. doi:10.1021/acs.jctc.8b01265.

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ct8b01265_si_001.pdf (Supplementary material), 11MB
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 Creators:
Dral, Pavlo O.1, Author           
Wu, Xin1, Author           
Thiel, Walter1, Author           
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1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: We present two new semiempirical quantum-chemical methods with orthogonalization and dispersion corrections: ODM2 and ODM3 (ODMx). They employ the same electronic structure model as the OM2 and OM3 (OMx) methods, respectively. In addition, they include Grimme’s dispersion correction D3 with Becke–Johnson damping and three-body corrections EABC for Axilrod–Teller–Muto dispersion interactions as integral parts. Heats of formation are determined by adding explicitly computed zero-point vibrational energy and thermal corrections, in contrast to standard MNDO-type and OMx methods. We report ODMx parameters for hydrogen, carbon, nitrogen, oxygen, and fluorine that are optimized with regard to a wide range of carefully chosen state-of-the-art reference data. Extensive benchmarks show that the ODMx methods generally perform better than the available MNDO-type and OMx methods for ground-state and excited-state properties, while they describe noncovalent interactions with similar accuracy as OMx methods with a posteriori dispersion corrections.

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Language(s): eng - English
 Dates: 2018-12-182019-02-082019-03-12
 Publication Status: Published in print
 Pages: 18
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.8b01265
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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: 15 (3) Sequence Number: - Start / End Page: 1743 - 1760 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832