Coupled cluster and configuration interaction quantum calculations of infrared fundamental intensities

International Journal of Quantum Chemistry

Volumn 110, Issue 11, 2010, Pages 2029-2036

  Da Silva Jr , João Viçozo ^a   Vidal, Luciano N ^a   Vazquez, Pedro A M ^a   Bruns, Roy E ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Basis set variation; Coupled cluster; Infrared fundamental intensities; Moller Plesset perturbation; Quadratic configuration interaction

Indexed keywords

BASIS SETS; CCSD; CONFIGURATION INTERACTIONS; COUPLED CLUSTERS; COUPLED-CLUSTER CALCULATIONS; DOUBLE EXCITATIONS; HIERARCHICAL CLUSTERING ANALYSIS; INFRARED INTENSITY; INTENSITY VALUES; MOLLER-PLESSET; POLARIZATION ORBITALS; PRINCIPAL COMPONENTS; QUANTUM CALCULATION; RMS ERRORS; ROOT-MEAN-SQUARE ERRORS; SECOND ORDERS; THEORETICAL RESULT; TRIPLE EXCITATION;

CLUSTER ANALYSIS; INFRARED SPECTROGRAPHS;

PRINCIPAL COMPONENT ANALYSIS;

EID: 77955125269     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22707     Document Type: Conference Paper

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