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Re^3: Unable to understand the TDDFT obtained spectra..

Pavlo Solntsev
pavlo.solntsev@gmail.com


no

On Fri Jul 25 '14 10:14pm, Siddheshwar Chopra wrote
---------------------------------------------------
>Dear Pavlo,
>Yes oscillator strengths have been calculated... I used Gausssum 2.2.5. I have Gabedit too. I will try and let u know soon. Just a little doubt:: does it have to do anything with SBKJC?

>Regards,

>On Fri Jul 25 '14 5:12pm, Pavlo Solntsev wrote
>----------------------------------------------
>>If osc.strengths are ok, then your calculation is ok. How you make epsilon is a different question and should be addressed to a program you use. I personally use Gabedit to get "UV-vis" spectra.

>>Hope this helps.

>>Pavlo.
>>
>>
>>
>>
>>On Fri Jul 25 '14 9:12am, Siddheshwar Chopra wrote
>>--------------------------------------------------
>>>Dear All,
>>>I recently ran a TDDFT calculation using SBKJC ECPs for obtaining uv absorption spectra. Please find attached the image of spectra obtained. I can see the oscillator strength values, but the absorbance values are seeming weird to me. Please could anyone throw some light on this?

>>> $SYSTEM MEMORY=94459319 aoints=dist TIMLIM=5295600 KDIAG=-1 $END
>>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 SCFTYP=RHF $END
>>> $CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=200 CITYP=TDDFT $END
>>> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. GENCON=.t. ECP=SBKJC $END
>>> $BASIS GBASIS=SBKJC $END
>>> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS $END
>>> $DFT LMAX=65 NRAD=99 $end
>>> $ZMAT DLC=.t. AUTO=.t. $END
>>> $SCF NCONV=7 $END
>>> $TDDFT NSTATE=100 ISTSYM=0 ISTATE=1 TDA=.t. $END

>>>For the plot, FWHM=3000 and no. of points were 500.

>>>Regards,

>>>


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