Allows the calculation of CM5 charges by supplying only the structure and Hirshfeld charges. No need for any additional input.
Based on the charge model 5 (CM5) by Marenich et al. (10.1021/ct200866d). Values inside are copied from their paper or the respective reference they give (CRC Handbook of Chemistry and Physics, 91st ed. (2010–2011) ; 2010; p 9– 49).
Please do contact me with questions or use the GitHub features to contribute.
- Python version 3 (any should be fine)
- Numpy (any recent version should be fine)
- ASE
from cm5calculator import calc_cm5
from ase import io
molecule = io.read('mol.xyz')
hirshfeld = get_your_charges_somehow()
cm5 = calc_cm5(molecule, hirshfeld)