Alex Granovsky
gran@classic.chem.msu.su
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,