Absorption spectra from real-time quantum calculations

This is the release repository of

Hauge, E.; Kristiansen, H. E.; Konecny, L.; Kadek, M.; Repisky, M.; Pedersen, T. B. Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure Theory. J. Chem. Theory Comput., 2023, https://doi.org/10.1021/acs.jctc.3c00727

We refer to the article for details on the algorithm.

The paper is also available on arXiv. For an earlier version of the algorithm (using RT-TDCCSD data), see Hauge's master thesis.

Environment set-up

Create a suitable conda environment by running the following command line in your terminal:

conda env create -f environment.yml

Activate the environment:

conda activate absorption-spectra