Inactive excitations in Mukherjees state-specific multireference coupled cluster theory treated with internal contraction: Development and applications

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Das, Sanghamitra ^a   Pathak, Shubhrodeep ^b   Datta, Dipayan ^c   Mukherjee, Debashis ^b  

^a ST XAVIER S COLLEGE   (India)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMERIZATION; CIS-TRANS ISOMERISM; COUPLED-CLUSTER THEORY; COUPLING TERMS; CYCLOBUTADIENES; DOUBLE EXCITATIONS; FULL CI; MANY-BODY; MODEL FUNCTIONS; MODEL SPACES; MULTI REFERENCE; MULTIREFERENCE CONFIGURATION; NUMBER OF CLUSTERS; REFERENCE FUNCTIONS; SINGLE-POINT ENERGY; TORSIONAL POTENTIALS; VIRTUAL FUNCTIONS;

BUTADIENE; NUMERICAL METHODS; QUANTUM CHEMISTRY;

BENCHMARKING;

EID: 84860487323     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3703312     Document Type: Article

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