pyscfad.xtb.xtb

Molecular XTB models.

Classes

GFN1XTB(mol[, param])	GFN1-XTB
XTB(mol[, param])	Base class for XTB methods.

Functions

EHT_Hdiag_GFN1(mol, param)
EHT_PI_GFN1(mol, param[, atomic_radii])
EHT_X_GFN1(mol, param)
EHT_Y_GFN1(*args, **kwargs)
gamma_GFN1(mol, param)
mulliken_charge(mol, param, s1e, dm)
sum_shell_charges(mol, partial_charges)
tot_valence_electrons(mol[, charge, nkpts])