Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states

Journal of Chemical Physics

Volumn 131, Issue 17, 2009, Pages

  Shen, Jun ^a   Li, Shuhua ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ALIPHATIC HYDROCARBONS; CARBONYL COMPOUNDS; CLUSTER OPERATOR; COMPLETE ACTIVE SPACE; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; CYCLOPENTADIENES; CYCLOPROPENES; ELECTRONIC EXCITED STATE; FORMAMIDES; HETEROCYCLES; MR-CISD+Q; MULTI REFERENCE CONFIGURATION INTERACTIONS; MULTI STATE; ORGANIC MOLECULES; REFERENCE FUNCTIONS; SECOND ORDER PERTURBATION THEORY; SELF-CONSISTENT FIELD; SINGLET EXCITED STATE; VERTICAL EXCITATION ENERGY;

ACETONE; AMIDES; AROMATIC HYDROCARBONS; BUTADIENE; CARBONYLATION; ELECTRIC EXCITATION; ETHYLENE; EXCITATION ENERGY; EXCITED STATES; PROPYLENE; SULFUR COMPOUNDS; UNSATURATED COMPOUNDS;

PERTURBATION TECHNIQUES;

EID: 70449345893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3256297     Document Type: Article

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