Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/3507
Title: Generation of potential energy curves for the X-1Sigma (+) g, B-1 Delta (+) (g), and B' (1) states of C-2 using the effective valence shell Hamiltonian method
Authors: Chaudhuri, R. K
Freed, K. F
Keywords: Ground States;Excited States;Potential Energy Surfaces;Carbon;Configuration Interactions;Perturbation Theory;Coupled Cluster Calculations
Issue Date: Apr-2005
Publisher: American Institute of Physics
Citation: Journal of Chemical Physics, Vol. 122, No. 15, pp. 154310
Abstract: Calculations of the ground and excited state potential energy curves of C2 using the third-order effective valence Hamiltonian (H/Sup-3rd(v) ) method are benchmarked against full configuration interaction and other correlated single-reference perturbative and nonperturbative theories. The large nonparallelity errors (NPEs) exhibited even by state-of-art coupled cluster calculations through perturbative triples indicate a serious deficiency of these single-reference theories. The Hv method, on the other hand, produces a much reduced NPE, rendering it a viable approximate many-body method for accurately determining global ground and excited state potential energy curves/surfaces.
URI: http://hdl.handle.net/2248/3507
ISSN: 0021-9606
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http://dx.doi.org/10.1063/1.1879812
Appears in Collections:IIAP Publications

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