title: Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential.
abstract: We present NMR shielding constants obtained through quantum mechanical/molecular mechanical (QM/MM) embedding calculations. Contrary to previous reports, we show that a relatively small QM region is sufficient, provided that a high-quality embedding potential is used. The calculated averaged NMR shielding constants of both acrolein and acetone solvated in water are based on a number of snapshots extracted from classical molecular dynamics simulations. We focus on the carbonyl chromophore in both molecules, which shows large solvation effects, and we study the convergence of shielding constants with respect to total system size and size of the QM region. By using a high-quality embedding potential over standard point charge potentials, we show that the QM region can be made at least 2 Å smaller without any loss of quality, which makes calculations on ensembles tractable by conventional density functional theory calculations.
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark , 5230 Odense, Denmark.
authors.forename: Casper
authors.initials: C
authors.lastname: Steinmann
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark , 5230 Odense, Denmark.
authors.forename: Jógvan Magnus Haugaard
authors.initials: JM
authors.lastname: Olsen
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark , 5230 Odense, Denmark.
authors.forename: Jacob
authors.initials: J
authors.lastname: Kongsted