gradient

psi4.driver.gradient(name, **kwargs)[source]

Function complementary to :py:func:~driver.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:
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>>> # [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)