Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Thu Feb 20 '14 1:05am, Alex Granovsky wrote
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>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
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>>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,