Explicitly correlated benchmark calculations on C 8H 8 isomer energy separations: How accurate are DFT, double-hybrid, and composite ab initio procedures?

Molecular Physics

Volumn 110, Issue 19-20, 2012, Pages 2477-2491

  Karton, Amir ^a   Martin, Jan M L ^b  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

C 8H 8; CCSD(T); DFT; double hybrid; explicitly correlated; G4, and G4(MP2); isomerization; unsaturated hydrocarbons; W1 F12

Indexed keywords

C 8H 8; CCSD; DFT; DOUBLE-HYBRID; EXPLICITLY-CORRELATED; G4, AND G4(MP2); UNSATURATED HYDROCARBONS; W1-F12;

ACETYLENE; AROMATIC HYDROCARBONS; CALCULATIONS; ELECTRIC CIRCUIT BREAKERS; FUNCTIONAL GROUPS; ISOMERIZATION;

ISOMERS;

EID: 84868381659     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.698316     Document Type: Article

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