Vasp transition state theory tools
3 posts • Page 1 of 1
Is there any way to confirm that a TS found via the dimer method (e.g. after a rough NEB run) does indeed connect the proposed reactant and product?
You can make small displacements forward and backwards along the negative mode at the saddle and then minimize these two configurations. We have a script called dimmins.pl to set up these calculations.
Fantastic, thank you! That will work perfectly.