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  FAST SEMIEMPIRICAL GEOMETRY OPTIMIZATIONS

Thiel, W. (1988). FAST SEMIEMPIRICAL GEOMETRY OPTIMIZATIONS. Journal of Molecular Structure: Theochem, 163, 415-429. doi:10.1016/0166-1280(88)80403-2.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E01B-C Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-E01C-A
Genre: Journal Article

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 Creators:
Thiel, Walter1, Author           
Affiliations:
1Theoretische Chemie, Universität Wuppertal, D-5600 Wuppertal 1, Germany, ou_persistent22              

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 Abstract: Several variants of the quasi-Newton method for nonlinear unconstrained optimization are studied in MNDO calculations for a representative set of 58 hydrocarbon test molecules. The BFGS algorithm with a simple inaccurate line search is recommended for semiempirical geometry optimizations. Compared with standard current MNDO programs such as MOPAC, this approach is found to reduce the computation time for optimizing the test molecules by more than a factor of 2.

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Language(s): eng - English
 Dates: 1987-05-261988-01
 Publication Status: Issued
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/0166-1280(88)80403-2
 Degree: -

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Title: Journal of Molecular Structure: Theochem
  Other : J. Mol. Struc: THEOCHEM
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 163 Sequence Number: - Start / End Page: 415 - 429 Identifier: ISSN: 0166-1280
CoNE: https://pure.mpg.de/cone/journals/resource/954925482628_1