| 5:26:49 PM PDT - Thu, May 8th 2014 |
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Hi Tudor,
The way NWChem is structured ONIOM is considered an energy expression, and a geometry optimization is something you want to do with that energy expression. Hence the ONIOM input block describes all the settings to define the ONIOM energy expression but it does not contain anything that has to do with geometry optimization.
The geometry optimization is actually performed by the DRIVER module (this module can use any energy expression in NWChem from SCF all the way to CCSD(T)). Hence if you want to change the default number of geometry optimization steps you need to tell the DRIVER module about that. It provides the MAXITER keyword for that purpose. I would recommend a DRIVER block like
driver
clear
maxiter 50
end
task oniom optimize
Of course, please feel free to substitute any number of iterations that seems relevant to your applications.
I hope this helps, Huub
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