Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies

Journal of Chemical Physics

Volumn 125, Issue 7, 2006, Pages

  Beste, A ^a   Harrison, R J ^a   Yanai, T ^b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; CONSTRAINT THEORY; IONIZATION; QUANTUM THEORY;

ADIABATIC CONNECTION METHODS; EXCITATION ENERGIES; IONIZATION POTENTIALS; THERMODYNAMIC INTEGRATION;

CHEMICAL ENGINEERING;

EID: 33747621140     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2244559     Document Type: Article

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