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Title: Comparison of low-order multireference many-body perturbation theories
Authors: Chaudhuri, R. K
Freed, K. F
Hose, G
Piecuch, P
Kowalski, K
Wloch, M
Chattopadhyay, S
Mukherjee, D
Rolik, Z
Szabados, A
Tóth, G
Surján, P. R
Keywords: Excited States;Perturbation Theory;Many-Body Problems;Beryllium;Beryllium Compounds;Hydrogen;Carbon Compounds;Silicon Compounds;Ground States;Organic Compounds
Issue Date: Apr-2005
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics, Vol. 122, No. 13, pp. 134105
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, H/sub2, BeH/sub2, CH/sub2, and SiH/sub2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H/supv) 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.
ISSN: 0021-9606
Appears in Collections:IIAP Publications

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