Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

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?)

[ Previous ] [ Next ] [ Index ]           Thu Dec 16 '10 0:55am
[ Reply ] [ Edit ] [ Delete ]           This message read 968 times