Hybrid correlation models based on active-space partitioning: Correcting second-order Møller-Plesset perturbation theory for bond-breaking reactions

Journal of Chemical Physics

Volumn 122, Issue 23, 2005, Pages

  Bochevarov, Arteum D ^a   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DATA ACQUISITION; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBLEM SOLVING;

COUPLED CLUSTER METHOD; ELECTRON CONFIGURATIONS; HARTREE-FOCK WAVE FUNCTION; UNRESTRICTED HARTREE-FOCK (UHF);

CHEMICAL REACTIONS;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ENERGY TRANSFER; STATISTICS;

ALGORITHMS; COMPUTER SIMULATION; ENERGY TRANSFER; MODELS, CHEMICAL; MODELS, MOLECULAR; STATISTICS;

EID: 23344443311     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1935508     Document Type: Article

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