UT theoretical chemistry code forum

Dear graeme,

Thank you so much for your time and your answer.

Here it is.

I do not have a completed run yet. At the moment I have a run with around 100 steps. Would that be ok or better wait till it ends?

Thank you

Hello everyone,

I am running CI-NEB calculations on formation of methanol from CH3O and H on a surface of supported Cu. Normally I check now and then the run with the nebef.pl script to see the forces and the energies of the images. This time however nebef.pl produces a really weirs output, where ...

Dear Graeme,

Thank you very much for your fast and informative answer.

Dear forum members,

I am just starting with CI-NEB calculations and I have a question regarding the converged endpoints for the NEB run. Reading the forum I found multiple topics where it was heavily suggested to run all NEB calculations with ISYM=0 flag. My question is whether the endpoints should ...