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  The MNDOC Method, a Correlated Version of the MNDO Model

Thiel, W. (1981). The MNDOC Method, a Correlated Version of the MNDO Model. Journal of the American Chemical Society, 103(6), 1413-1420. doi:10.1021/ja00396a021.

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 Creators:
Thiel, Walter1, Author              
Affiliations:
1Fachbereich Physikalische Chemie der Universität, D-3550 Marburg, Federal Republic of Germany, ou_persistent22              

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 Abstract: Explicit inclusion of electron correlation into the MNDO model leads to the semiempirical MNDOC method which is parametrized for the elements H, C, N, and 0. Correlation is treated in MNDOC by second-order Brillouin-Wigner perturbation theory with Epstein-Nesbet energy denominators, although it is shown that configuration interaction approaches can also be applied with the use of unmodified MNDOC parameters. Calculated heats of formation and geometries for closed-shell ground states are of similar accuracy in MNDOC and MNDO which is rationalized by an analysis of the MNDOC correlation effects in these systems.

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Language(s): eng - English
 Dates: 1981-02-01
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja00396a021
 Degree: -

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Title: Journal of the American Chemical Society
  Other : J. Am. Chem. Soc.
  Abbreviation : JACS
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 103 (6) Sequence Number: - Start / End Page: 1413 - 1420 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870