A comparison of single-reference coupled-cluster and multi-reference configuration interaction methods for representative cuts of the H2 S (1 A′) potential energy surface

Journal of Molecular Structure: THEOCHEM

Volumn 859, Issue 1-3, 2008, Pages 22-29

  Song, Y Z ^a   Kinal, A ^b   Caridade, P J S B ^a   Varandas, A J C ^a   Piecuch, P ^b  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

Coupled cluster calculations; H2S; Multireference configuration interaction calculations; Potential energy surfaces

Indexed keywords

EID: 43949141732     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.02.028     Document Type: Article

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54. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.