Convergence criteria for geometry optimization with B3LYP
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Guest -
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