The QCr CIF Dictionary

Florian Kleemiss

To allow communication of QCr data a new prototype Quantum Crystallography CIF format, developed through a collaborative effort by SIG2-members of the ECA and numerous international contributors is presented. Based on the CIF2 standard, this format flexibly accommodates both wavefunction and electron density models, including multipolar expansions. The prototype is in an advanced state for molecular compounds, periodic calculations are open for input. It currently supports representations using Slater and Gaussian-type basis sets and is also structured to incorporate scattering factor information, such as from .tsc files. This initiative aims to establish a robust framework for storing and exchanging quantum crystallographic data, fostering broader adoption and interoperability in the community.