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Convergence criteria for geometry optimization with B3LYP

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Forum >> NWChem's corner >> Running NWChem >> Convergence criteria for geometry optimization with B3LYP

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5:29:08 PM PST - Fri, Nov 19th 2010
Hi Ram,

The code will reorient the geometry by default.

For your geometry block try the following

geometry nocenter noautoz
...
end

as far as the dft defaults just use

driver
 maxiter 50
end

dft
 xc b3lyp

 iterations 100
end
task dft optimize


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