Job Stopped


Click here for full thread
Forum Vet
Grad,
I was not able to reproduce your failure with NWChem 6.3.
Your output shows NaNs in the gradient output and that seem to indicate
problems with the NWChem installation you are using.
Have tried to check the correctness of your installation by running the QA tests?
Are you using NWChem 6.3?

Cheers, Edo