Format

Send to:

Choose Destination
See comment in PubMed Commons below
J Phys Chem A. 2009 Oct 29;113(43):11995-2012. doi: 10.1021/jp9037123.

Benchmarking second order methods for the calculation of vertical electronic excitation energies: valence and Rydberg states in polycyclic aromatic hydrocarbons.

Author information

  • 1Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100, Copenhagen Ø, Denmark.

Abstract

The performance of the six second order linear response methods RPA(D), SOPPA, SOPPA(CCSD), CIS(D), CC2, and CCSD, which include either noniterative or iterative doubles contributions, has been studied in calculations of vertical excitation energies. The benchmark set consisted of 39 valence and 76 Rydberg states of benzene and five polycyclic aromatic hydrocarbons. As reference values we have used the results of the corresponding calculations with the third order method CCSDR(3), which includes noniterative triples contributions. In addition we have also carried out equivalent calculations at the level of the random phase approximation as well as with the configuration interaction singles and multireference configuration interaction singles and doubles methods.

PMID:
19780572
[PubMed]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Write to the Help Desk