Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

Chemical Physics Letters

Volumn 491, Issue 1-3, 2010, Pages 102-108

  Chattopadhyay, Sudip ^a   Chaudhuri, Rajat K ^b   Mahapatra, Uttam Sinha ^c  

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

^b INDIAN INSTITUTE OF ASTROPHYSICS   (India)

^c TAKI GOVERNMENT COLLEGE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL GRADIENTS; BASIS SETS; BENZYNE; CAS-SCF; COMPLETE ACTIVE SPACE; COMPUTATIONAL COSTS; EXPERIMENTAL VALUES; GEOMETRICAL PARAMETERS; THEORETICAL RESULT; VIBRATIONAL FREQUENCIES; VIRTUAL ORBITALS;

GRADIENT METHODS;

PHENOLS;

EID: 77951294902     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.04.005     Document Type: Article

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