title: Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian.
abstract: A fully polarizable quantum/classical Hamiltonian including SCF (HF or DFT), fluctuating charge, and polarizable continuum regions is introduced and implemented for electronic energies of ground and excited states, using, in the latter case, a linear response formulation. After calibration and validation of the approach, preliminary results are presented for pyrimidine in aqueous solution and for retinal in a rhodopsin mimic. The results are consistent with more tested methodologies and pave the route toward fully consistent yet effective simulations of large systems of technological and/or biological interest in their natural environments.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Filippo
authors.initials: F
authors.lastname: Lipparini
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.|Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy.
authors.forename: Chiara
authors.initials: C
authors.lastname: Cappelli
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone