A combined time-dependent density functional theory, polarizable force field and reaction field continuum model (TDDFT/MM/Continuum) is developed. The code is implemented in our QuanPol program (Quantum Chemistry Polarizable Force Field Program) in the GAMESS package. The solvatochromic shifts and photodynamics of a variety of organic and biological chromophores in solvents and proteins are studied.

QM/MM/Continuum style TDDFT molecular dynamics simulation methods

242nd National Meeting (2011)

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