Evaluation of DFT-D3 dispersion corrections for various structural benchmark sets.
We present an evaluation of our newly developed density functional theory (DFT)-D3 dispersion correction D3(CSO) in comparison to its predecessor D3(BJ) for geometry optimizations. Therefore, various benchmark sets covering bond lengths, rotational constants, and center of mass distances of supramolecular complexes have been chosen. Overall both corrections give accurate structures and show no systematic differences. Additionally, we present an optimized algorithm for the computation of the DFT-D3 gradient, which reduces the formal scaling of the gradient calculation from O(N3) to O(N2).
Center for Bioinformatics and Institute of Physical Chemistry, University of Hamburg, Bundesstraße 43, 20146 Hamburg, Germany.
Heiner
H
Schröder
Center for Bioinformatics and Institute of Physical Chemistry, University of Hamburg, Bundesstraße 43, 20146 Hamburg, Germany.
Jens
J
Hühnert
Center for Bioinformatics and Institute of Physical Chemistry, University of Hamburg, Bundesstraße 43, 20146 Hamburg, Germany.
Tobias
0000000201018355
T
Schwabe