dft maxiter?
Clicked A Few Times
8:46:21 AM PDT - Mon, Apr 30th 2012
Hello,

I'm trying to do a geometry optimization on a rather large molecule using dft, b3lyp functional. The calculation is not converging within 20 steps. What keyword is necessary to increase the number of steps? I tried using maxiter but it did not work.

Thanks!

Forum Vet
9:45:24 AM PDT - Mon, Apr 30th 2012
iterations
Iterations is the keyword you want.

See
http://nwchemgit.github.io/index.php/Density_Functional_Theory_for_Molecules#ITERATIONS_--_N...

Clicked A Few Times
12:05:18 PM PDT - Mon, Apr 30th 2012
iterations
Hey Edoapra,

I included iterations 500 in the input file and it still stops after 20 cycles. Any idea why?

Thanks!

Clicked A Few Times
12:07:50 PM PDT - Mon, Apr 30th 2012
Sorry, just to clarify: it's failing after 20 geometry steps, not the energy convergence for a given geometry.

Forum Regular
1:13:39 PM PDT - Mon, Apr 30th 2012
Hi,

To increase the number of geometry optimization steps. In the driver block.

driver
 maxiter 100
end


Btw, both iterations and maxiter will work in the dft block. They have been aliased to the same thing

Best,
-Niri


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