pyscfad.xtb.param

Parameters for XTB methods

Classes

Element(data)
GFN1MolParam(mol, param)	GFN1 parameters for a molecule
GFN1Param([data])	Selected parameters from the GFN1 parameter set

Functions

cn_d3(mol[, charges, coords, kcn, cov_radii])
load_param([data_or_file])