title: A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.
abstract: A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density, is used for ground state energies and extended to electronic excitations in the framework of time-dependent density functional theory combined with a state specific response of the classical part. An application to the calculation of the solvatochromism of the pyridinium N-phenolate betaine dye used to define the solvent ET(30) scale is presented. The results show that the QM/AMOEBA model not only properly describes specific and bulk effects in the ground state but it also correctly responds to the large change in the solute electronic charge distribution upon excitation.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa , via G. Moruzzi 13, I-56124 Pisa, Italy.
authors.forename: Daniele
authors.initials: D
authors.lastname: Loco
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.|Sorbonne Universités, UPMC Univ. Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005, Paris, France.
authors.forename: Étienne
authors.initials: É
authors.lastname: Polack
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa , via G. Moruzzi 13, I-56124 Pisa, Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Caprasecca
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.|Sorbonne Universités, UPMC Univ. Paris 06, Institut du Calcul et de la Simulation, F-75005, Paris, France.
authors.forename: Louis
authors.initials: L
authors.lastname: Lagardère
authors.affiliation: Institut für Physikalische Chemie, Universität Mainz , Duesbergweg 10-14, D-55128 Mainz, Germany.
authors.forename: Filippo
authors.initials: F
authors.lastname: Lipparini
authors.affiliation: Sorbonne Universités, UPMC Univ. Paris 06, UMR 7616, Laboratoire de Chimie Théorique, F-75005, Paris, France.|CNRS, UMR 7598 and 7616, F-75005, Paris, France.|Department of Biomedical Engineering, The University of Texas at Austin , Austin, Texas 78712, USA.
authors.forename: Jean-Philip
authors.initials: JP
authors.lastname: Piquemal
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa , via G. Moruzzi 13, I-56124 Pisa, Italy.
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci