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Re^3: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations...

Alex Granovsky
gran@classic.chem.msu.su


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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