| 5:55:00 AM PDT - Thu, Jul 28th 2016 |
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Hello,
I'm using NWChem to try and find the transition state of my protein.
When I run the command for TS as described in the documentation it uses the freq keyword to help with finding the TS.
However, I want to check afterwards if there really is a single imaginary frequency.
Can I simply put:
...
task qmmm dft saddle
task qmmm dft freq
Or do I need to start a single command file with the frequency request.
Also is there a way to check of the geometry of the MM part is converged, as I'm not sure it is, but I do not get an error as when it is not converged for the QM region.
Sincerely,
Laura
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