Journal
MOLECULAR PHYSICS
Volume 107, Issue 2, Pages 143-155Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970902724922
Keywords
coupled cluster; multi-reference; state selective; electronic structure; MRCC
Funding
- Deutsche Forschungsgemeinschaft [HA 5116/1-1, SPP 1145]
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This article reports on the calculation of 12 low lying states of the nitrogen molecule along its dissociation using the multi-reference exponential wavefunction ansatz [J. Chem. Phys. 123, 84102 ( 2005)], the single-reference formalism multi-reference coupled cluster [ J. Chem. Phys. 94, 1229 ( 1991)], and MRCI methods. Energies relative to full CI are given. The results show the multi-reference coupled cluster approaches generally applicable to very demanding problems at high accuracy. In comparison to MRCI both coupled cluster type approaches do not reproduce spatial symmetry exactly. Nevertheless, this error in the degeneracy is much less than the overall error of the MRCI calculations.
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