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  Analytical first derivatives of the energy for small CI expansions

Patchkovskii, S., & Thiel, W. (1997). Analytical first derivatives of the energy for small CI expansions. Theoretical Chemistry Accounts, 98(1), 1-4. doi:10.1007/s002140050271.

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 Creators:
Patchkovskii, S.1, Author
Thiel, Walter1, Author           
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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Free keywords: MNDO; Configuration interaction; Analytical derivatives; Z-vector
 Abstract: Using the Z-vector formalism the analytical gradient of the energy in small CI expansions is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale as O(N3) with the size of the system, with the memory requirements growing as O(N2). The evaluation of the analytical gradient is significantly faster than the underlying SCF and CI calculations, so that routine full geometry optimizations at the semiempirical CI level become possible for large systems.

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Language(s): eng - English
 Dates: 1997-04-241997-06-101997-10
 Publication Status: Issued
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1007/s002140050271
 Degree: -

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Title: Theoretical Chemistry Accounts
  Other : Theor. Chem. Acc.
Source Genre: Journal
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Publ. Info: Heidelberg : Springer-Verlag
Pages: 4 Volume / Issue: 98 (1) Sequence Number: - Start / End Page: 1 - 4 Identifier: ISSN: 1432-881X
CoNE: https://pure.mpg.de/cone/journals/resource/954925623262