Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles

Journal of Chemical Physics

Volumn 139, Issue 12, 2013, Pages

  Fatehi, Shervin ^a   Alguire, Ethan ^a   Subotnik, Joseph E ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLINGS; ENERGY TRANSFER;

ADDITIONAL EQUATIONS; CONFIGURATION INTERACTION SINGLES; DIABATIC STATE; DIPOLE MATRIX; ENERGY-TRANSFER SYSTEMS;

QUANTUM CHEMISTRY;

EID: 84903362294     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4820485     Document Type: Article

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