Alex Granovsky
gran@classic.chem.msu.su
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,