Analytical energy gradients of Coulomb-attenuated time-dependent density functional methods for excited states

International Journal of Quantum Chemistry

Volumn 110, Issue 12, 2010, Pages 2247-2255

  Nguyen, Kiet A ^a,b   Day, Paul N ^a,c   Pachter, Ruth ^a  

^a AIR FORCE RESEARCH LABORATORY   (United States)

^b UES INC   (United States)

^c GENERAL DYNAMICS   (United States)

Author keywords

Coulomb attenuated functional; Gradient; Long range corrected functional; Quadratic response; TDDFT

Indexed keywords

ENERGY GRADIENTS; EXCITED-STATE ENERGY; EXCITED-STATE PROPERTIES; EXPERIMENTAL DATA; FUNCTIONAL GRADIENT; FUNCTIONALS; GEOMETRY OPTIMIZATION; INTRAMOLECULAR CHARGE TRANSFERS; QUADRATIC RESPONSE; SMALL MOLECULES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DENSITY FUNCTIONAL METHODS; VIBRATIONAL FREQUENCIES;

EXCITED STATES;

DENSITY FUNCTIONAL THEORY;

EID: 77955159394     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22599     Document Type: Article

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