RIXS: How well does LR-TDDFT perform?

A benchmark set to compare electronic RIXS spectra calculated using LR-TDDFT and ADC.

The Python modules required to run the Jupyter notebooks can be found in rixs.yml and easily installed using conda.

Install miniconda

Download the appropriate installer for your operating system and follow the installation instructions on the miniconda website.

Create the conda environment

Using the rixs.yml file to create a conda environment rixs-env will install all the needed packages to run the Jupyter notebooks in this repository.

conda env create -f rixs.yml

Use the new environment

conda activate rixs-env

Set the PYTHONPATH

export PYTHONPATH=$PYTHONPATH:/path/to/rixs-lr-tddft