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Re: Speeding-up optimization and vibrational analysis
>While for small molecules (acetone, benzene, ethanol - of course, in the input file without ICHARGE), firefly worked properly , for the molecule with that you may see in the attachment I got the error above. Also, it was a very time consuming process.
Could you post (or attach) the part of the output beginning with the line
TOTAL NUMBER OF SHELLS =
and ending with the SCF iterations (don't post all 500 iterations! just a couple of iterations)?
Your molecule is not very large, so the problem may be in incorrect SCF settings or too diffuse basis set (did you see a warning message about linear dependence?)
Thu Dec 16 '10 0:55am
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