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  Comparison of Semiempirical MO Methods for Open-Shell Systems

Higgins, D., Thomson, C., & Thiel, W. (1988). Comparison of Semiempirical MO Methods for Open-Shell Systems. Journal of Computational Chemistry, 9(6), 702-707. doi:10.1002/jcc.540090616.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E030-B Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E031-9
Genre: Journal Article

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 Creators:
Higgins, Derek1, Author
Thomson, Colin1, Author
Thiel, Walter2, Author           
Affiliations:
1Department of Chemistry, University of St. Andrews, St. Andrews, Fife, KY16 9ST, Scotland, ou_persistent22              
2Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              

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 Abstract: The use of AM1, MNDO, and MNDOC semiempirical MO methods for calculation of heats of formation and ionization potentials of a series of 38 radicals are described. AM1 and MNDO calculations are reported using both half-electron (HE) and Unrestricted Hartree Fock (UHF) wavefunctions. Results show the MNDOC method to give lowest overall errors, being slightly better than the HE-AM1 method. In all cases, the AM1 method shows considerable improvement over MNDO.

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Language(s): eng - English
 Dates: 1986-04-031988-03-102004-09-071988-09
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/jcc.540090616
 Degree: -

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Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
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Publ. Info: New York : Wiley
Pages: - Volume / Issue: 9 (6) Sequence Number: - Start / End Page: 702 - 707 Identifier: ISSN: 0192-8651
CoNE: https://pure.mpg.de/cone/journals/resource/954925489848