CCL:G: NEB calculations with Gaussian using the ASE interface?
- From: "Roar A. Olsen"
<Roar.A.Olsen~~sintef.no>
- Subject: CCL:G: NEB calculations with Gaussian using the ASE
interface?
- Date: Tue, 11 Jun 2013 08:24:05 -0400
Sent to CCL by: "Roar A. Olsen" [Roar.A.Olsen%x%sintef.no]
Hello,
I am wondering whether any CCLers have experience with running Nudged Elastic
Band (NEB) calculations with the Gaussian electronic structure code using the
Atomic Simulation Environment (ASE)?
I would be very interested in "inheriting" a python script setting up
such a calculation, but also to hear about experiences related to convergeing
the NEB to a reaction path for a molecular reaction. Any special
"tweaking" of Gaussian input parameters needed for successful NEB runs
in ASE?
Thanks for any help in this matter!
Best regards,
Roar A. Olsen
(Roar.A.Olsen:at:sintef.no)