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Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase
Cerezo, Javier; Aranda, Daniel; Ávila-Ferrer, Francisco José; Santoro, Fabrizio; Prampolini, Giacomo (ACS Publications, 2019-12-19)
We present a general mixed quantum classical method that couples classical molecular dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible molecules in the condensed phase without, in ...