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Siddheshwar Chopra

Dear Sir,
Could someone explain how to get UV-VISIBLE spectra using firefly?? I tried to do it; but couldn't find much help from the manual. Alex sir explained about raman. I would be grateful if nyone could send me i/p file for finding uv-visible spectra of benzene.. say using tdhf, tdsft and cis...


n Fri May 10 '13 10:16pm, Alex Granovsky wrote
>Dear Siddheshwar,

>for radicals, the diamagnetic contribition due to external magnetic
>field and nuclear contributions are small so actually you just need
>to multiply the total spin multiplicity of the molecule by the Bohr's
>magneton and by electron's g-factor and finally multiply by minus one
>and divide by Plank constant.

>Kind regards,
>Alex Granovsky
>On Thu May 2 '13 3:15pm, Siddheshwar Chopra wrote
>>Dear Alex,
>>How do I add external magnetic field?? Or how do I get the magnetic moment data printed from Firefly??

>>On Sat Apr 27 '13 7:25pm, Alex Granovsky wrote
>>>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


>>>and here


>>>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??


>>>>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,
>>>>>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??

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