Coupled-cluster theories for the polarizable continuum model. II. analytical gradients for excited states of molecular solutes by the equation of motion coupled-cluster method

International Journal of Quantum Chemistry

Volumn 110, Issue 15, 2010, Pages 3040-3052

  Cammi, R ^a  

^a UNIVERSITY OF PARMA   (Italy)

Author keywords

Analytical gradients; Equation of motion coupled cluster; Polarizable continuum model

Indexed keywords

CONTINUUM MECHANICS; EQUATIONS OF STATE; EXCITED STATES; QUANTUM CHEMISTRY;

ANALYTICAL GRADIENTS; ATOMIC ORBITAL; CLUSTER METHOD; COUPLED-CLUSTER METHODS; COUPLED-CLUSTER THEORY; DOUBLE EXCITATIONS; ENERGY DERIVATIVES; ENERGY GRADIENTS; EQUATION OF MOTION; EQUATION OF MOTION COUPLED CLUSTERS; EXCITED ELECTRONIC STATE; MOLECULAR SOLUTE; PARTICLE DENSITIES; POLARIZABLE CONTINUUM MODEL; SOLVATED MOLECULES; TWO-ELECTRON INTEGRALS;

EQUATIONS OF MOTION;

EID: 84961983769     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22884     Document Type: Conference Paper

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