how to use ASE's nebcode and nwchem interface?


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Forum Vet
Looking at the nwchem.py script, which does not come from the NWChem developer's team it looks like ASE only gets gradients from NWChem. So, ASE itself does the NEB calculation using the gradients I assume. You might want to try doing a very coarse convergence of the NEB to see if that does converge. If it does, then the convergence criteria in the nwchem.py might not be tight enough.

Bert


Quote:Marcindulak Feb 3rd 6:53 pm
Hi,

there exist a simple interface to nwchem in ase: https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/nwchem.py
Please post your complete python script on ase-users mailing list https://wiki.fysik.dtu.dk/ase/mailinglists.html

Marcin