From NWChem
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 9
Posts 1451
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| 9:07:11 AM PDT - Tue, Jul 9th 2013 |
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Increase number of SCFR iterations
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Manu,
You simply need to increase the number of SCF iterations from the default 30. 120 would be a good number.
Here is how the dft input block should look like.
dft
iterations 120
xc B3LYP
disp vdw 3
end
More details at
http://www.nwchem-sw.org/index.php/Release62:Density_Functional_Theory_for_Molecules#ITERA...
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Edited On 9:07:32 AM PDT - Mon, Sep 16th 2013 by Edoapra
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