Supplementary Information
dataset
posted on 2024-07-25, 12:06 authored by Eric Berquist, Amanda Dumi, Shiv Upadhyay, Omri Abarbanel, Minsik Cho, Sagar Gaur, Victor Cano Gil, Geoffrey Hutchison, Oliver Lee, Andrew Rosen, Sanjeed Schamnad, Felipe Schneider, Casper Steinmann, Maxim Stolyarchuk, Jonathon Vandezande, Weronika Zak, Karol LangnerThe supplementary information contains two examples that demonstrate functionality not available previously, namely parsing BSSE energies and parsing atomic charges computed by calling one program from inside another. Both examples include input and output files and Python scripts for cclib 2.0, and a README file provides a detailed overview.
