PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

I would suggest you to leave most of the options at their default values. Changing NSTEP to be e.g., 1000 is a good idea. You can also consider to use DLC coordinates and $statpt method=gdiis geometry optimizer.

Best regards,
Alex Granovsky


On Wed Jan 30 '08, Yangsoo Kim wrote
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>Hellow,

>I am trying to calculate the energy and frequency at the B3LYP/6-31G* methods.

>Can you recommend $STATPT(OPTTOL, STSTEP, NSTEP, etc...) and $DFT setting corresponding to Opt Freq keywords (default) defined in Gaussian03?

>I will appreciate any comments. Thank you in advance...
>
>
>Yangsoo Kim