[CP2K:3057] Electric field and intensity of the electric field for molecular optical properties

Hanning Chen chenh... at gmail.com
Thu Jan 13 15:47:04 CET 2011


Dear Jose,

  That strength is equivalent to 1.0E6 in the CP2k input file.

  Thanks.

Hanning Chen

Department of Chemistry
Northwestern University
Evanston, IL 60208


On Thu, Jan 13, 2011 at 3:41 AM, Jose Javier Plata Ramos <
jjsil... at gmail.com> wrote:

> Dear all,
>
> I have read the paper "Classical Electrodynamics Coupled to Quantum
> Mechanics for calculation of Molecular Optical Properties" by Schatz
> et al. I would like to reproduce their simulated spectra of N3. In
> their article they mentioned that they use a magnitude for the
> electric field of 0.002745 V/nm. However in cp2k input you have to use
> the  intensity of the electric field (W/cm^2) and the wavelength of
> the electric field. I would like to know how I could convert this
> value (0.002745 V/nm) to CP2K input values.
>
> Thank you in advance for your help.
>
> Best regards,
>
> Jose
>
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