Madeleine,<br><br> You need to do a fourier transform on the dipole moment generated by cp2k, according to the real-time time-dependent density functional theory (RT-TDDFT) theory.<br> <br> Technically, you should start your real-time propagation (under an external perturbation) from a well optimized ground state wavefunction, which does not have be at the same directory as your RT-TDDFT calculation. <br>
<br> Thanks.<br><br>Hanning Chen<br><br>Department of Chemistry<br>Northwestern University<br>Evanston, IL 60208<br><br><br><div class="gmail_quote">On Mon, Nov 22, 2010 at 10:07 PM, jadefox337 <span dir="ltr"><<a href="mailto:jadef...@gmail.com">jadef...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Thank you. One question: do you mean that I should run from a<br>
directory that contains the files generated when I ran calculation for<br>
the dipoles ?<br>
Best,<br>
Madeleine<br>
<div><div></div><div class="h5"><br>
On Nov 18, 2:30 am, nadler <<a href="mailto:rod...@gmx.ch">rod...@gmx.ch</a>> wrote:<br>
> Hi Madeleine,<br>
> As far as I know, cp2k does not print it out directly and you have to<br>
> calculate the dipoles prior to get the polarizabilities. Here are the<br>
> sections that are necessary:<br>
> &DFT<br>
> [...]<br>
> &REAL_TIME_PROPAGATION<br>
> PROPAGATOR ETRS<br>
> MAX_ITER 200<br>
> MAT_EXP ARNOLDI<br>
> INITIAL_WFN SCF_WFN<br>
> EPS_ITER 1.0E-9<br>
> EXP_ACCURACY 1.0E-10<br>
> &END REAL_TIME_PROPAGATION<br>
> &EFIELD<br>
> ENVELOP CONSTANT<br>
> INTENSITY 4.427E11<br>
> POLARISATION 1 0 0<br>
> WAVELENGTH 514<br>
> &CONSTANT_ENV<br>
> START_STEP 0<br>
> END_STEP 1<br>
> &END CONSTANT_ENV<br>
> &END EFIELD<br>
> [...]<br>
> &PRINT<br>
> &MOMENTS<br>
> REFERENCE COM<br>
> &END MOMENTS<br>
> &END PRINT<br>
> &END DFT<br>
><br>
> You might check the input page for further details. Hanning Chen<br>
> published recently a paper where he explains how to get the Raman<br>
> spectrum (Chen et al, JPCC, 2010, 114, p. 14384).<br>
><br>
> Cheers, Roger<br>
<br>
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