Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2899645
Keywords
-
Ask authors/readers for more resources
This article reports on the convergence of the exponential multireference wavefunction Ansatz (MRexpT) [J. Chem. Phys. 123, 84102 (2005)] and the single-reference based multireference coupled cluster Ansatz [J. Chem. Phys. 94, 1229 (1991) [ with respect to higher cluster excitations. The approaches are applied to the H-4, P-4, and BeH2 model systems according to the recently published analysis by Evangelista et al. [J. Chem. Phys. 125, 154113 (2006)]. The results show both MRexpT and SRMRCC to be highly accurate although SRMRCC shows problems due to its lack of Fermi vacuum invariance (symmetry breaking). (C) 2008 American Institute of Physics.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available