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Re: It is not possible to calculate frequency dependent polarizability.

Fumihito Mohri
qzg00677@nifty.com

Dear Maria
Attached file on TDHF-H2O works successfully. Please study this file.
In this file, there is the following line.
$TDHF NFREQ=4 FREQ(1)=0.11390, 0.091123, 0.08284, 0.07733,

Here, the value of 0.11390, for example, is the energy in a.u. corresponding
to the wavelength of 400 nm.
       1239.8/400 =3.0995 eV.     3.0995/27.2114=0.11390 a.u.

>$TDHF NFRAQ=2  FREQ=0.0, 0.09 $END
NFRAQ -> NFREQ

In addition, the larger basis function is necessary for polarizability
calculation.

Best regards,
Fumihito Mohri

This message contains the 1 kb attachment
[ H2O-TDHF-example.inp ] Frequency dependent polarizability of H2O

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