Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: Linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation

Journal of Chemical Physics

Volumn 138, Issue 13, 2013, Pages

  Isegawa, Miho ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; EXCHANGE-CORRELATION FUNCTIONALS; HARTREE-FOCK EXCHANGES; MEAN UNSIGNED ERRORS; SELF-CONSISTENT FIELD; SPIN CONTAMINATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VALENCE EXCITATIONS;

DENSITY FUNCTIONAL THEORY; ETHYLENE; EXCITATION ENERGY; GROUND STATE; MOLECULAR PHYSICS;

BAND STRUCTURE;

EID: 84876151109     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4798402     Document Type: Article

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