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  What is semiempirical molecular orbital theory approximating?

Margraf, J. T., & Dral, P. O. (2019). What is semiempirical molecular orbital theory approximating? Journal of Molecular Modeling, 25(5): 119. doi:10.1007/s00894-019-4005-8.

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 Creators:
Margraf, Johannes T.1, Author
Dral, Pavlo O.2, Author              
Affiliations:
1Chair for Theoretical Chemistry, Technische Universität München, Garching, Germany, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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Free keywords: Semiempirical molecular orbital theory; NDDO; Correlated orbital theory; Electron correlation; OM2; MNDO
 Abstract: We elucidate the approaches used to incorporate electron correlation in existing semiempirical molecular orbital theory (SEMO) methods and compare them with the techniques used in other quantum chemical methods. After analyzing expressions for electron correlation in ab initio wavefunction theory, density functional theory, and density functional-based tight-binding (TB) methods, we suggest a framework for developing hybrid TB-SEMO methods. We provide a numerical proof-of-concept for such a method based on the OM2 method.

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Language(s): eng - English
 Dates: 2019-01-022019-03-212019-04-162019-05-01
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/s00894-019-4005-8
 Degree: -

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Title: Journal of Molecular Modeling
  Other : J. Mol. Model.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Berlin : Springer
Pages: - Volume / Issue: 25 (5) Sequence Number: 119 Start / End Page: - Identifier: ISSN: 1610-2940
CoNE: https://pure.mpg.de/cone/journals/resource/954925573936