Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems

Henryk A. Witek*, Haruyuki Nakano, Kimihiko Hirao

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

The second-order multireference perturbation theory using an optimized partitioning, denoted as MROPT(2), is applied to calculations of various molecular properties - excitation energies, spectroscopic parameters, and potential energy curves - for five molecules: ethylene, butadiene, benzene, N2, and O2. The calculated results are compared with those obtained with second- and third-order multireference perturbation theory using the traditional partitioning techniques. We also give results from computations using the multireference configuration interaction (MRCI) method. The presented results show very close resemblance between the new method and MRCI with renormalized Davidson correction. The accuracy of the new method is good and is comparable to that of second-order multireference perturbation theory using Møller-Plesset partitioning.

Original languageEnglish
Pages (from-to)1390-1400
Number of pages11
JournalJournal of Computational Chemistry
Volume24
Issue number12
DOIs
StatePublished - Sep 2003

Keywords

  • Excitation energy
  • Multireference perturbation theory
  • Optimized partitioning
  • Potential energy surface (PES)

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