gcp version 2.3.2

• Corrected the number of basis functions for Li and Be in the def2-mSVP basis set (#19)
• Update of the CI workflow (54e65dd)

gcp version 2.3.1

• change license to LGPL-3.0-or-later
• add basis set count for mTZVPP basis set

gcp version 2.3.0

Maintenance release

• bump to 2.3.0 to leave unclear 2.02 version confusion behind
• Fix severe bug where damping is enabled unconditionally 🪲

Note: BLYP-D4/TZ and PBE-D4/TZ calculations in the paper J. Chem. Phys. 154, 064103 (2021). DOI: 10.1063/5.0040021 were corrected with the GCP correction including the additional damping. To reproduce the calculations presented within this paper refer to issue #10 or use version 2.1.x.

gcp version 2.1.2

First GH release of the geometrical counter poise correction, for former releases see: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/gcp

• fix SRB contribution for HF-3c under periodic boundary condtions 🪲
• fix error in determination of real space cutoff for non-orthogonal cells 🪲
• new front-end for reading geometries, binary called mctc-gcp from now to avoid mix-up with the former version
• add B97-3c SRB-only contribution
• add parameters for r²SCAN-3c / mTZVPP basis set