Vibrational Spectroscopy
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.
