JCP Nameplate
  • Volume/Page
  • Keyword
  • DOI
  • Citation
  • Advanced
   
 
 
 

You Tube Flickr Twitter UniPHY Group iResearch App Facebook

Journal of Chemical Physics / Volume 127 / Issue 16 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 127, 164105 (2007); http://dx.doi.org/10.1063/1.2795708 (9 pages)

Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian

Karol Kowalski1, Jeff R. Hammond2, and Wibe A. de Jong1

1William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, USA
2Department of Chemistry, The University of Chicago, Chicago, Illinois 60637, USA and the James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA

View MapView Map

(Received 10 July 2007; accepted 17 September 2007; published online 23 October 2007)

This paper discusses practical scheme for correcting the linear response coupled cluster with singles and doubles (CCSD) equations by shifting the poles corresponding to the equation-of-motion CCSD excitation energies by adding noniterative corrections due to triples. A simple criterion is derived for the excited states to be corrected in the spectral resolution of similarity transformed Hamiltonian on the CCSD level. Benchmark calculations were performed to compare the accuracies of static and dynamic polarizabilities obtained in this way with the CC3 and CCSDT counterparts.

© 2007 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORY
  3. COMPUTATIONAL DETAILS AND RESULTS
    1. Static and dynamic polarizabilities for the N2 molecule
    2. Polarizabilities for stretched internuclear geometries
  4. CONCLUSIONS

RELATED DATABASES

To view database links for this article, you need to log in.

KEYWORDS and PACS

Keywords

coupled cluster calculations, excited states, polarisability

PACS

  • 31.15.bw

    Coupled-cluster theory

  • 33.15.Kr

    Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

  • 32.30.-r

    Atomic spectra

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2795708

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999)JCPSA6000090000002001007000001.

    R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007).

    E. Daalgard and H. J. Monkhorst, Phys. Rev. A 28, 1217 (1983).

    H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990)JCPSA6000093000005003333000001.

    O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 108, 2801 (1998)JCPSA6000108000007002801000001.

    O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995)JCPSA6000103000017007429000001.

    Y. S. Lee and R. J. Bartlett, J. Chem. Phys. 80, 4371 (1984)JCPSA6000080000009004371000001.

    M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985)JCPSA6000083000008004041000001.

    K. Hald, F. Pawlowski, and C. Hättig, J. Chem. Phys. 118, 1292 (2003)JCPSA6000118000003001292000001.

    O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 1451 (1996)JCPSA6000105000004001451000001.

    J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993)JCPSA6000098000009007029000001.

    J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 99, 5178 (1993)JCPSA6000099000007005178000001.

    K. Kowalski and P. Piecuch, J. Chem. Phys. 120, 1715 (2004)JCPSA6000120000004001715000001.

    K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000)JCPSA6000113000001000018000001.

    M. Valiev and K. Kowalski, J. Chem. Phys. 125, 211101 (2006)JCPSA6000125000021211101000001.

    S. Hirata, J. Chem. Phys. 121, 51 (2004)JCPSA6000121000001000051000001.

    T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)JCPSA6000090000002001007000001;, R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992)JCPSA6000096000009006796000001.

    A. D. Bandrauk, E.-W. S. Sedik, and C. F. Matta, J. Chem. Phys. 121, 7764 (2004)JCPSA6000121000016007764000001.

    D. Troya, J. Milliån, I. Banos, and M. Gonzålez, J. Chem. Phys. 120, 5181 (2004)JCPSA6000120000011005181000001.

    J. C. Corchado and J. Espinosa-Garcia, J. Chem. Phys. 105, 3152 (1996)JCPSA6000105000008003152000001.


For access to citing articles, you need to log in.


Figures (2) Tables (5)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)

Access to article objects (figures, tables, multimedia) requires a subscription; log in to view available files.
(Access to supplementary files, where available, is free for this journal.)


Close

Google Calendar

ADVERTISEMENT

Your Recent History Recent History Help

Recently Viewed

  1. Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian
  2. Observation of three weakly bound valence states of I2
  3. Accounting for the dependence of P(E′,E) on the maximum impact parameter in classical trajectory calculations: Application to the H2O–H2O collisional relaxation
  4. Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems
  5. Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory
Go to AIP Home
Copyright © American Institute of Physics
close