Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^3: Is it possible to get UV-VISIBLE AND RAMAN SPECTRUM USING FIREFLY???

Alex Granovsky
gran@classic.chem.msu.su


Dear Siddheshwar,

Provided the external magnetic field is zero, for non-degenerated
ground state ROHF the magnetc moment is a  sum of two contributions,
namely due to unpaired spins of electrons and due to spins of nuclei.
It can be easily calculated manually knowing the spin multiplicity
and the basic information on nuclei.  

You can find some useful information here

http://en.wikipedia.org/wiki/Magnetic_moment

and here

http://en.wikipedia.org/wiki/Paramagnetic

Kind regards,
Alex Granovsky



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,


[ Previous ] [ Next ] [ Index ]           Sat Apr 27 '13 7:25pm
[ Reply ] [ Edit ] [ Delete ]           This message read 765 times