Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater

Journal of Chemical Physics

Volumn 134, Issue 17, 2011, Pages

  Schwerdtfeger, Christine A ^a   Deprince III, A Eugene ^a,b   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BASIS-SET LIMITS; CCSD; COMPLETE BASIS SET LIMIT; COMPUTATIONAL COSTS; CONFIGURATION INTERACTIONS; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; DIRECT CALCULATION; DISSOCIATION ENERGIES; DOUBLE EXCITATIONS; ELECTRONIC ENERGIES; ENERGY FUNCTIONALS; FUNCTIONALS; HYDROXYL RADICALS; N-REPRESENTABILITY; OPTIMAL GEOMETRY; PARAMETRIZATIONS; PERTURBATIVE TRIPLE EXCITATIONS; REDUCED-DENSITY MATRIX; SECOND ORDER PERTURBATION THEORY; TRIPLE EXCITATION; ZERO-POINT ENERGY CORRECTION;

CLUSTER ANALYSIS; HYDROGEN; HYDROGEN PEROXIDE; NUMERICAL METHODS; OXIDATION; PERTURBATION TECHNIQUES;

ACTIVATION ENERGY;

EID: 79957528454     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3585568     Document Type: Article

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