Comparison of low-order multireference many-body perturbation theories

Chaudhuri, Rajat K. ; Freed, Karl F. ; Hose, Gabriel ; Piecuch, Piotr ; Kowalski, Karol ; Wloch, Marta ; Chattopadhyay, Sudip ; Mukherjee, Debashis ; Rolik, Zoltan ; Szabados, Agnes ; Toth, Gabor ; Surjan, Peter R. (2005) Comparison of low-order multireference many-body perturbation theories Journal of Chemical Physics, 122 (13). 134105_1-134105_9. ISSN 0021-9606

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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.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Excited States; Perturbation Theory; Many-body Problems; Beryllium; Beryllium Compounds; Hydrogen; Carbon Compounds; Silicon Compounds; Ground States; Organic Compounds
ID Code:21912
Deposited On:23 Nov 2010 09:03
Last Modified:17 May 2016 06:03

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