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?
- Site Admin
- Posts: 1727
- Joined: Tue Apr 26, 2005 4:25 am
- Location: University of Texas at Austin
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.