Parametric two-electron reduced-density-matrix method applied to computing molecular energies and properties at nonequilibrium geometries

Journal of Chemical Physics

Volumn 128, Issue 23, 2008, Pages

  Deprince, A Eugene ^a   Kamarchik, Eugene ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; CONSTRAINT THEORY; FLOW INTERACTIONS; GROUND STATE; HYDROGEN; MATRIX ALGEBRA; NONMETALS; OPTIMIZATION; PARAMETER ESTIMATION; POTENTIAL ENERGY; REACTION KINETICS; VARIATIONAL TECHNIQUES;

AMERICAN INSTITUTE OF PHYSICS (AIP); BASIS SETS; C H3 OH; CONFIGURATION INTERACTION (CIS); COUPLED CLUSTER (CC) METHOD; DISSOCIATION ENERGIES; DOUBLE EXCITATIONS; GROUND STATE (GS); GROUND-STATE ENERGIES; HYDROGEN ABSTRACTIONS; HYDROXIDE GROUPS; L2 NORM; MANY-ELECTRON ATOMS; MOLECULAR ENERGIES; NON EQUILIBRIUM; ORBITALS; ORDER-OF MAGNITUDES; PARAMETRIC APPROACH; PARAMETRIC METHODS; PARAMETRIZATION; POTENTIAL ENERGY CURVES; REDUCED-DENSITY MATRIX; TWO-ELECTRON REDUCED-DENSITY-MATRIX (2-RDM); UNCONSTRAINED OPTIMIZATION; VARIATIONAL CALCULATIONS;

CONSTRAINED OPTIMIZATION;

EID: 47249092176     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2937454     Document Type: Article

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