Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization

Journal of Chemical Physics

Volumn 134, Issue 4, 2011, Pages

  Mahapatra, Uttam Sinha ^a,c   Chattopadhyay, Sudip ^b  

^a TAKI GOVERNMENT COLLEGE   (India)

^b INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

^c MAULANA AZAD COLLEGE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BOND-BREAKING; CHEMICAL PROBLEMS; COMPUTATIONAL EXPENSE; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; GEOMETRY OPTIMIZATION; GRADIENT APPROACH; INTRUDER STATE; MODEL SPACES; MODEL SYSTEM; MOLECULAR SYSTEMS; MULTI REFERENCE; NUMERICAL GRADIENT; ROTATIONAL ENERGY; SINGLET EXCITED STATE; STATIC AND DYNAMIC; TRANSITION REGIONS; TRIMETHYLENEMETHANE;

GEOMETRY; NUMERICAL METHODS; OPTIMIZATION;

EXCITED STATES;

EID: 79551603831     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3523573     Document Type: Article

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