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Siddheshwar Chopra
sidhusai@gmail.com

Regards,

On Tue Jun 18 '13 8:02pm, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>dielectric constant is a macroscopic property.
>At microscopic level, we can compute frequency-dependent
>polarizabilities and hyper-polarizabilities. Having a certain
>model of the macroscopic body one can relate a microscopic
>properties such as polarizability to a dielectric constant.

>Below please find a sample file with computation of
>frequency-dependent polarizability for benzene molecule
>using PBE0 density functional. In brief, this is done
>using runtyp=TDHF and specifying some DFTTYP.
>If no DFTTYP is given, then these are indeed classical
>TDHF calculations, if DFTTYP is given then they in fact
>become TDDFT computations.

>

 $CONTRL SCFTYP=RHF DFTTYP=PBE0 runtyp=TDHF nosym=1 $END
 $SYSTEM TIMLIM=300 MEMORY=3000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
 $TDHF NFREQ=2 FREQ(1)=0,0.1 $END
 $DATA
 C6H6
Dnh       6

CARBON      6.0     -0.698164472         1.209256337         0.000000000
HYDROGEN    1.0     -1.241338149         2.150060743         0.000000000
 $END

>>Regards,