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Re: Unable to understand the TDDFT obtained spectra..

Pavlo Solntsev
pavlo.solntsev@gmail.com


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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