Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost

Journal of Chemical Physics

Volumn 136, Issue 16, 2012, Pages

  Liu, Xinle ^a   Fatehi, Shervin ^a   Shao, Yihan ^b   Veldkamp, Brad S ^c   Subotnik, Joseph E ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b Q Chem Inc   (United States)

^c NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER STATE; COMPUTATIONAL COSTS; CONFIGURATION INTERACTION SINGLES; EXCITED-STATE ENERGY; HARTREE-FOCK CALCULATIONS; LINEAR RESPONSE; MINIMAL COST; NEWTON-RAPHSON; ORBITALS; SYSTEMATIC BIAS; TIME-DEPENDENT HARTREE-FOCK; VERTICAL EXCITATION ENERGY;

CHARGE TRANSFER; MOLECULAR PHYSICS;

COSTS;

EID: 84860461372     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4705757     Document Type: Article

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