Data: Charges

This module contains the following constants: - number of core electrons for GFN - effective nuclear charges from the def2-ECPs (DFT-D4 reference polarizibilities) - charge of the valence shell (dipole moment in GFN)

tad_mctc.data.zeff.ECORE(device=None, dtype=torch.int8)

Number of core electrons.

tad_mctc.data.zeff.ZEFF(device=None, dtype=torch.int8)

Effective nuclear charges from the def2-ECPs.

tad_mctc.data.zeff.ZVALENCE(device=None, dtype=torch.int8)

Charge of the valence shell.