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Keld L. Bak

Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons

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DOI

  • Heidi H. Falden, Copenhagen University Hospital, Copenhagen
  • ,
  • Kasper R. Falster-Hansen, Copenhagen University Hospital, Copenhagen
  • ,
  • Keld L. Bak
  • Sten Rettrup, Copenhagen University Hospital, Copenhagen
  • ,
  • Stephan P. A. Sauer, Copenhagen University Hospital, Copenhagen

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.

Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Volume113
Issue43
Pages (from-to)11995-12012
Number of pages18
ISSN1089-5639
DOIs
Publication statusPublished - 29 Oct 2009

    Research areas

  • EQUATION-OF-MOTION, COUPLED-CLUSTER METHODS, FULL CONFIGURATION-INTERACTION, POLARIZATION PROPAGATOR APPROXIMATION, SINGLET EXCITED-STATES, THE-IDENTITY APPROXIMATION, LINEAR-RESPONSE THEORY, SELF-CONSISTENT-FIELD, AB-INITIO CALCULATION, ROTATIONAL G-FACTOR

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