Solntsev Pasha
solntsev@univ.kiev.ua
Why don't you want to use symmetry? In the attached example i used C6 symmetry and i didn't have any problem. For free benzene you can safety use at least C6 symmetry and significantly speed up calculations.
Best.
Pavel.
On Sat Dec 8 '12 3:02pm, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear Sir,
>Could you please look into the file BenzeneIRFreq.out. I have an issue with the IR Freq. calculation. It says at the end of calculation:::
> *******************************************************
> * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
> * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! *
> *******************************************************
>What do I do to rectify it? How do I find the stationary point?
>Regards,
>Siddheshwar Chopra
>
This message contains the 364 kb attachment [ c6h6.out ] C6H6_opt+hess |