| 3:19:38 PM PST - Wed, Feb 1st 2012 |
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My understanding is there is no NWChem interface for ASE. To investigate your question, I just downloaded the latest ASE version, and there is no setup for NWChem. So, I am unable to provide any input or guidance.
Bert
Quote: Feb 1st 9:36 pmI am trying to use ASE and the nwchem interface they have provided to run an NEB calculation. However, regardless of the complexity of the system, I am unable to find a transition state even in systems where I know what that transition state is (it says that convergence is not reached). Is there a way for me to provide an initial guess for the transition state in the job script when using the neb code? Or is there something I else I should be doing that I have neglected?
Thanks |