gradient

psi4.driver.gradient(name, **kwargs)

Function complementary to optimize(). Carries out one gradient pass, deciding analytic or finite difference.

Returns:

Matrix – Total electronic gradient in Hartrees/Bohr.

Returns:

(Matrix, Wavefunction) – gradient and wavefunction when return_wfn specified.

Examples:

>>> # [1] Single-point dft gradient getting the gradient
>>> #     in file, core.Matrix, and np.array forms
>>> set gradient_write on
>>> G, wfn = gradient('b3lyp-d', return_wfn=True)
>>> wfn.gradient().print_out()
>>> np.array(G)