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

[Hanning Chen]

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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