dft geopt problem


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6:20:35 AM PDT - Fri, Apr 13th 2012
Bert,

Could you post the complete input that worked, I can't find 'noautosym' in the manual

Thanks

Richard



Quote:Bert Apr 12th 8:11 pm
Seems there is a tug of war going on with the internal coordinates. I got the calculation to converge using:


symmetry noautosym noautoz

driver
tight

maxiter 100
end

The latter forces the use of cartesians. Still takes a while to converge, but it does.

Bert