Development and application of the analytical energy gradient for the normalized elimination of the small component method

Journal of Chemical Physics

Volumn 134, Issue 24, 2011, Pages

  Zou, Wenli ^a   Filatov, Michael ^b   Cremer, Dieter ^a  

^a SOUTHERN METHODIST UNIVERSITY   (United States)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; BENCHMARK CALCULATIONS; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; DOUBLE EXCITATIONS; ENERGY GRADIENTS; FIRST ORDER; HARTREE-FOCK; MOLECULAR PROPERTIES; NORMALIZED ELIMINATION OF THE SMALL COMPONENTS; QUANTUM-CHEMICAL METHODS; SMALL COMPONENTS; TRANSFORMATION MATRICES;

HAMILTONIANS; LINEAR TRANSFORMATIONS; NUMERICAL METHODS; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 79960164140     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3603454     Document Type: Article

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