Hi. Again I’m new with these stuff so pleas help.

I need to obtain the gradient of a wavefuntion so I was trying to use de method gradient() that according with documentation should return a psi4.core.matrix object but insted it is returning me a none. Can somebody tell me what is wrong?

import psi4

import numpy as np

psi4.set_options({‘basis’: ‘cc-pvdz’,

‘e_convergence’: 1e-8})

molecule= psi4.geometry("""

0 1

O

H 1 1.0

H 1 1.0 2 104.5"""

)

wfn= psi4.core.Wavefunction.build(molecule, psi4.core.get_global_option(“basis”))

A=wfn.gradient()

print(type(A))