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:

FileType / SizeLast 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

An updated version of the tutorial which also covers our newly published method to predict resonance Raman spectra will be uploaded in the next weeks.

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.

Quick Links: