Getting started with NWChem - Convergence problem


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Gets Around
Yes, you can set more iterations for geometry optimization in the driver block. Or if you are using the non-default stepper geometry optimizer, you can do the same thing in a stepper block.

Also the default scf thresh value is 1e-4, as I made explicit above; I'm not sure why it was loosened in the original input file. Maybe Gabedit put that in for you.