[DFTB-Plus-User] Bug fix of dispersion correction for periodic systems in release 1.2
christoph.lechner at uni-graz.at
Mon May 27 15:30:35 CEST 2013
First of all thank you for the quick reply!
We did not use lattice optimization during the calculations.
Over the weekend I recalculated one of the potential energy curves and
could reproduce the results obtained with version 1.1.
The differences I first saw were only due to some of the optimizations
being rather sensitive to the input geometry.
It seems after all it was much ado about nothing.
Thanks again for your help.
More information about the DFTB-Plus-User