Improved design of orbital domains within the cluster-in-molecule local correlation framework: Single-environment cluster-in-molecule ansatz and its application to local coupled-cluster approach with singles and doubles

Journal of Physical Chemistry A

Volumn 114, Issue 33, 2010, Pages 8644-8657

  Li, Wei ^a   Piecuch, Piotr ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; BASIS SETS; COUPLED CLUSTERS; COUPLED-CLUSTER APPROACH; HYDROGEN ATOMS; LOCAL CORRELATIONS; LOCALIZED MOLECULAR ORBITALS; MOLECULAR CLUSTERS; NON-HYDROGEN ATOMS; NORMAL ALKANE; NUCLEAR GEOMETRY; ORBITALS; SINGLE PARAMETER; WATER CLUSTER;

CHEMICAL BONDS; DESIGN; MOLECULAR ORBITALS; MOLECULES; PARAFFINS;

ATOMS;

EID: 77955000626     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100782u     Document Type: Article

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