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Re^2: Error message--- "THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES" THE VIBRATIONAL ANALYSIS IS NOT VALID !!!

Siddheshwar Chopra
sidhusai@gmail.com


Dear sir,
As advised by you, i have added symmetry C1. Also i first obtained the initial structure using single point energy calcs.. Thanks for all the guidance and support. This  forum is the best for people like me who do not have proper guidance available and are reallllllly keen to dive into this ocean of knowledge...Thanks again...




On Sat Dec 8 '12 7:04pm, Solntsev Pasha wrote
---------------------------------------------
>Dear Siddheshwar .

>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
>>


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