Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock

Journal of Chemical Physics

Volumn 131, Issue 13, 2009, Pages

  Caricato, Marco ^a,b   Vreven, Thom ^b   Trucks, Gary W ^b   Frisch, Michael J ^b   Wiberg, Kenneth B ^a  

^a YALE UNIVERSITY   (United States)

^b GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS FUNCTIONS; BENCHMARK CALCULATIONS; COMPUTATIONAL TIME; CONFIGURATION INTERACTION SINGLES; COUPLED-CLUSTER SINGLES AND DOUBLES; EQUATION OF MOTION; HEAVY ATOMS; HYBRID METHOD; HYBRID SCHEME; LOW LEVEL; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT HARTREE-FOCK; VERTICAL TRANSITIONS;

EQUATIONS OF MOTION; MOLECULAR MECHANICS; MOLECULAR ORBITALS; SULFUR COMPOUNDS; SURFACE STRUCTURE;

DENSITY FUNCTIONAL THEORY;

EID: 70350463999     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3236938     Document Type: Article

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