[CP2K-user] Real-time TD-DFT - questions

Bernardo Cardoso beda... at gmail.com
Fri Sep 6 12:19:09 UTC 2019

Hey everyone!

I've been trying to use CP2K's real-time propagation to get some absorption 
spectra and I had a couple of questions/problems.

I initially looked up an example on RT-TDDFT using NWChem (
and a some CP2K input examples (
10.1021/acs.jctc.6b00398 <https://doi.org/10.1021/acs.jctc.6b00398>) and 
tried to get the water absorption spectrum.

However, I couldn't get spectra looking like one on the NWChem example or a 
recent paper using CP2K (10.1063/1.5095631 

What do you recommend I tune to get a more accurate spectrum? Also, what 
kind of Fourier transform tool do people use to treat the moments output?

Thank you all,
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