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Re^5: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations...

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

did you run a hessian job? if yes, could you please attach your
output file for inspection?

Kind regards,
Alex Granovsky


On Fri Feb 21 '14 9:42am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Sir,
>As suggested by you I searched for the string but failed to find one in my log files. What does this mean? What should I do now?

>Regards,

>On Thu Feb 20 '14 7:55pm, Alex Granovsky wrote
>----------------------------------------------
>>Dear Siddheshwar,

>>the job computing hessian should have produced the output file
>>with the following line into it:

>>

 THE VIB 0 GRADIENT RMS =

>>This is the number I have asked for.

>>Kind regards,
>>Alex Granovsky
>>
>>
>>On Thu Feb 20 '14 11:04am, Siddheshwar Chopra wrote
>>---------------------------------------------------
>>>Dear Sir,
>>>How to find out RMS gradient? I have seen $HESS and it starts with Energy= -232.1987013452. I could understand this much from the $HESS group.

>>>Regards,

>>>On Thu Feb 20 '14 1:05am, Alex Granovsky wrote
>>>----------------------------------------------
>>>>Dear Siddheshwar,

>>>>What is the value of RMS gradient at a point where the hessian matrix has been computed?  

>>>>Kind regards,
>>>>Alex Granovsky
>>>>
>>>>
>>>>On Wed Feb 12 '14 2:07pm, Siddheshwar Chopra wrote
>>>>--------------------------------------------------
>>>>>Dear Sir,
>>>>>I am running Raman Spectra calculations on Benzene. Prior to this I obtained Hessian for the non-imaginary frequencies. But when I ran for RAMAN, I got the following error:

>>>>>     *******************************************************
>>>>>     * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
>>>>>     *     THE VIBRATIONAL ANALYSIS IS NOT VALID !!!       *
>>>>>     *******************************************************

>>>>>Please help and suggest me the right way. Will the same problem come if I run for UV? Could you also elaborate on how to run for UV?

>>>>>Regards,


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