Comparison of low-order multireference many-body perturbation theories

Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol Kowalski, Marta Włoch, Sudip Chattopadhyay, Debashis Mukherjee, Zoltán Rolik, Ágnes Szabados, Gábor Tóth, Péter R. Surján

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Abstract

Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H2, BeH2, CH2, and SiH2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (Hv) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.

Original languageEnglish
Article number134105
JournalJournal of Chemical Physics
Volume122
Issue number13
DOIs
Publication statusPublished - Sep 12 2005

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ASJC Scopus subject areas

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

Cite this

Chaudhuri, R. K., Freed, K. F., Hose, G., Piecuch, P., Kowalski, K., Włoch, M., Chattopadhyay, S., Mukherjee, D., Rolik, Z., Szabados, Á., Tóth, G., & Surján, P. R. (2005). Comparison of low-order multireference many-body perturbation theories. Journal of Chemical Physics, 122(13), [134105]. https://doi.org/10.1063/1.1863912