How to do a NEB calculation

[ym21d@fsu.edu]

Hello,
I would like to know if it is possible to use Turbomole to do a Nudged Elastic Band (NEB) calculation and if so, where I can go to learn this method.
   In section 5.9 of the Tubomole Manuel, I found that NEB method was metioned. However, it sounds like this section is describing how to use something similar to, but not quite the same as NRB. Do you know if I am correct about that?
   You can email me at ym21d@fsu.edu

Thank you,
Yael

[yannickf]

Dear Yael,

the NEB method is not natively implemented in Turbomole. Turbomole offers its own reaction path optimizer called woelfling ("woelfling" is a junior pathfinder in German/Austria) described in https://doi.org/10.1021/ct300951j. This is an alternative method without springs or interpolation algorithms. So, you might want to try this module.

Best,

Yannick

[ym21d@fsu.edu]

hank you Yannick,

That is very helpful. I Have another question about using woelfling. If my starting and ending structures don't have the same atom numbering, is there a way of changing the atom numbering. I have done it by moving lines in the xyz file, but that may not be practical with a molecule with 38 atoms or more.

Thank you,
yael