| 2:51:55 PM PDT - Tue, Apr 10th 2012 |
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Sorry if I haven't made myself clear, I mean geometric convergence. If I specify 'tight' it never converges (geometrically).
That's the problem.
Specifying 'tight', Gmax Grms etc. never quite all fall below the thresholds, up to a large number of steps.
Trying to increase precision in various ways, thresh, eprec, energy convergence, larger grid (the original post showed one attempt) so far hasn't worked, although without any experience of nwchem's optimizer I'm just guessing here...
Richard
Quote:Bert Apr 10th 8:49 pmWhat is the goal of the tighter convergence? If your goal is to converge the geometry further, you should try setting:
driver
tight
maxiter 500
end
Bert
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