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Re: Speeding-up optimization and vibrational analysis

sanya
sanya@photonics.ru


>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?)


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