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Re^4: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY???

Masoud Nahali
masoudnahali@gmail.com


Dear Siddheshwar

As I have already used it I know that Firefly computes "spin density" and I wonder that you can get help from this or not. Ciao, m


----------------------------------------
Masoud Nahali
SUT
masoud.nahali@gmail.com
alum.sharif.edu/~m_nahali




On Mon Apr 22 '13 9:44pm, Thomas wrote
--------------------------------------
>Dear Siddheshwar,

>I do not know if this is possible, perhaps someone else can answer this question.
>
>
>Kind regards,
>Thom
>
>
>
>
>On Mon Apr 22 '13 4:32pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Thomas,
>>I must admit you have  been a great support for me. Thank you again for  the help. I have  the hessian with me... will try out the TDHF etc. And will let  you know in case I get stuck up..
>>Thomas just one  more question... can I find the magnetic moment too?? O guess using ROHF I can.. If yes, then how to get the magnetic moment using ROHF??

>>Regards,

>>On Mon Apr 22 '13 2:55pm, Thomas wrote
>>--------------------------------------
>>>Dear Siddheshwar,

>>>Yes, there is. RAMAN spectra can be obtained with RUNTYP=RAMAN, though you will need to do a few calculations prior to this:

>>>- First, you need to do a geometry optimization.
>>>- Secondly, you need to do a Hessian calculation on the optimized geometry (RUNTYP=HESSIAN). Note that it is possible to do this in the same run as the geometry optimization by specifying $STATPT HSSEND=.T. $END
>>>- Finally, you can run a RUNTYP=RAMAN job. You should specify $FORCE RDHESS=.T. $END and provide the complete $HESS group, that you obtained in the previous step, in your input.

>>>As for UV/vis spectra, these can be calculated with TDHF, TDDFT, CIS, and (X)MCQDPT2. The first three methods print out oscillator strengths. (X)MCQDPT2 on the other hand prints out transition dipole moments which you will have to convert to oscillator strengths yourself.
>>>
>>>
>>>Kind regards,
>>>Thom
>>>
>>>
>>>
>>>On Sun Apr 21 '13 9:56pm, Siddheshwar Chopra wrote
>>>--------------------------------------------------
>>>>Dear sir,
>>>>Do we have an option in firefly8 tp get uv visible and raman spectrum??
>>>>Regards,


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