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