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Unable to understand the TDDFT obtained spectra..

Siddheshwar Chopra
sidhusai@gmail.com


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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