pyscf-dftd3 extension is deprecated. It is recommended to use the newest DFTD3 and DFTD4 interfaces hosted at https://github.com/dftd3/simple-dftd3 and https://github.com/dftd4/dftd4 . They can be installed via pypi packages
pip install dftd3 dftd4
dftd3 package provides a drop-in replacement of pyscf.dftd3.itrf. For example
from pyscf import gto
import dftd3.pyscf as d3
mol = gto.M(
atom = ''' O 0.00000000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''',
basis = 'cc-pvdz')
mf = d3.energy(mol.RHF())
print(mf.kernel())
mf.Gradients()
mf.kernel()
See also discussions in #3 and the instructions for dftd3 https://dftd3.readthedocs.io/en/latest/api/pyscf.html and dftd4 https://dftd4.readthedocs.io/en/latest/reference/pyscf.html