how to compute polarization

[jadefox337]

Thank you.  One question: do you mean that I should run from a
directory that contains the files generated when I ran calculation for
the dipoles ?
Best,
Madeleine

On Nov 18, 2:30 am, nadler <rod... at gmx.ch> wrote:
> Hi Madeleine,
> As far as I know, cp2k does not print it out directly and you have to
> calculate the dipoles prior to get the polarizabilities. Here are the
> sections that are necessary:
>   &DFT
> [...]
>     &REAL_TIME_PROPAGATION
>       PROPAGATOR ETRS
>       MAX_ITER 200
>       MAT_EXP ARNOLDI
>       INITIAL_WFN SCF_WFN
>       EPS_ITER 1.0E-9
>       EXP_ACCURACY 1.0E-10
>     &END REAL_TIME_PROPAGATION
>     &EFIELD
>       ENVELOP CONSTANT
>       INTENSITY 4.427E11
>       POLARISATION 1 0 0
>       WAVELENGTH 514
>       &CONSTANT_ENV
>         START_STEP 0
>         END_STEP 1
>       &END CONSTANT_ENV
>     &END EFIELD
> [...]
>     &PRINT
>       &MOMENTS
>         REFERENCE COM
>       &END MOMENTS
>     &END PRINT
>   &END DFT
>
> You might check the input page for further details. Hanning Chen
> published recently a paper where he explains how to get the Raman
> spectrum (Chen et al, JPCC, 2010, 114, p. 14384).
>
> Cheers, Roger