Tutorial on Computing Spectra
On this page, I present a new version of our tutorial on computing vibrational spectra of bulk phase systems with CP2k and TRAVIS. The tutorial gives a step-by-step explanation of how to install the software, decide for a system, and compute the infrared, Raman, VCD, and ROA spectra on the basis of AIMD simulations. Please download:
|File||Type / Size||Last Changed|
|Computing Bulk Phase Vibrational Spectra with CP2k and TRAVIS (2018)||.pdf, 2.1 MiB||Oct 22 2018|
|Collection of input files
from the appendix
|.tar.gz, 6.3 kiB||Oct 22 2018|
|Slides from my presentation
in Paderborn (Aug 2018)
|.pdf, 7.6 MiB||Aug 29 2018|
Please also see the homepage of the bqb file format and bqbtool.
This page is still under construction. Expect more to come within the following months.