Author:

• Maria Rossano

About:

A script to extract three-photon absorption (3PA) data from Dalton output files.

This script has been tested on output files (.out) obtained using Dalton v.2018-2020 and might not work on output files obtained using earlier versions.

How-to:

python ./extract_3pa.py OUTFILE_NAME.csv WORKDIR_PATH

WORKDIR_PATH: where i) the Dalton output files are located and ii) the csv output file will be created, e.g., ./ or ./results/