Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations.
We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para-nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion coefficients correlate well with those obtained via the LoProp method. We show that these polarizabilities in conjunction with appropriately derived point charges are in good agreement with calculations employing static multipole moments up to quadrupoles and anisotropic polarizabilities for both computed systems. The (partial) use of these easily-accessible parameters drastically reduces the computational effort to obtain accurate embedding potentials especially for proteins. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
Center for Bioinformatics and Institute of Physical Chemistry, University of Hamburg, Bundesstraße 43, Hamburg, 20146, Germany.
Heiner
H
Schröder
Center for Bioinformatics and Institute of Physical Chemistry, University of Hamburg, Bundesstraße 43, Hamburg, 20146, Germany.
Tobias
T
Schwabe
ab initio calculations; density functional calculations; fluorescent protein; polarizable embedding; solvatochromism