Simple scf optimization with simple basis set
Clicked A Few Times
10:35:46 AM PST - Fri, Jan 15th 2016
I'm learning NWChem by attempting simple molecules C, H, O only, but 50 atoms or so - I have changed scf maxiter to several different numbers >>20, but even though the setting and output show that change, the program continues to terminate at step 20. Can someone please advise which command I need to adjust. My gmax and grms look to be close to convergence, but xrms and xmax, not quite there. I've restarted a number of times form the last output- i would like this to run without having to manually restart. Sorry for the simple question

Gets Around
4:54:10 PM PST - Fri, Jan 15th 2016
Is SCF terminating at step 20, or is the geometry search terminating? It sounds like the latter. Try adding something like this:

driver
  maxiter 200
end


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