UT theoretical chemistry code forum

Hello,

So i had done an NEB calculation to study the migration path from say site a to site b. I was wondering if it is possible to study the same for another pair of sites (say site c and site d) that are symmetrically equivalent to the the original set of sites, without having to redo the calculation. I believe that as the sites are same, we need not do a new NEB calculation.

Is it possible to change/swap the coordinates of the concerned atoms in the .xyz file for jmol? What could be a possible solution?

Thank you.

Yes, for sure. If you symmetry operation to go from sites a and b into c and d, you can apply them to all of the NEB images, and it should be another converged band.