Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Siddheshwar Chopra
sidhusai@gmail.com

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,