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

Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao

研究成果: Contribution to journalArticle査読

24 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)1390-1400
ページ数11
ジャーナルJournal of Computational Chemistry
24
12
DOI
出版ステータス出版済み - 9 2003
外部発表はい

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

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