On the performance of diagrammatic complete active space perturbation theory

Yoong Kee Choe, James P. Finley, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The accuracy of the second-order diagrammatic complete active space perturbation was analyzed for the excited states of C2, H2O, CO and formamide. The study also probed the differences of the system with the ab initio and full configuration interaction (FCI) techniques along with the relative excitation energies.

Original languageEnglish
Pages (from-to)7773-7778
Number of pages6
JournalJournal of Chemical Physics
Volume113
Issue number18
DOIs
Publication statusPublished - Nov 8 2000

Fingerprint

Excitation energy
Carbon Monoxide
Excited states
perturbation theory
configuration interaction
excitation
perturbation
formamide
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

On the performance of diagrammatic complete active space perturbation theory. / Choe, Yoong Kee; Finley, James P.; Nakano, Haruyuki; Hirao, Kimihiko.

In: Journal of Chemical Physics, Vol. 113, No. 18, 08.11.2000, p. 7773-7778.

Research output: Contribution to journalArticle

Choe, Yoong Kee ; Finley, James P. ; Nakano, Haruyuki ; Hirao, Kimihiko. / On the performance of diagrammatic complete active space perturbation theory. In: Journal of Chemical Physics. 2000 ; Vol. 113, No. 18. pp. 7773-7778.
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