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  Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O

Breidung, J., Thiel, W., Gauss, J., & Stanton, J. F. (1999). Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O. The Journal of Chemical Physics, 110(8), 3687-3696. doi:10.1063/1.478258.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-3BEA-4 Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0024-3BEB-2
Genre: Journal Article

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 Creators:
Breidung, Jürgen1, Author           
Thiel, Walter1, Author           
Gauss, Jürgen2, Author
Stanton, John F.3, Author
Affiliations:
1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              
2Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany, ou_persistent22              
3Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712, ou_persistent22              

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 Abstract: The recent implementation of analytic second derivatives for CCSD(T) (coupled clustertheory with single and double excitations augmented by a perturbational treatment of connected triple excitations) has been combined with a numerical finite difference procedure to calculate cubic and semidiagonal quartic force fields. Computational details of this approach are outlined. Applications are reported for HOF and F2O. The CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2 (Møller–Plesset second-order perturbation theory).

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Language(s): eng - English
 Dates: 1998-06-181998-11-181999-02-22
 Publication Status: Issued
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.478258
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 10 Volume / Issue: 110 (8) Sequence Number: - Start / End Page: 3687 - 3696 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226