hessian

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

Function complementary to frequency(). Computes force constants, deciding analytic, finite difference of gradients, or finite difference of energies.

Returns:Matrix – Total non-mass-weighted electronic Hessian in Hartrees/Bohr/Bohr.
Returns:(Matrix, Wavefunction) – Hessian and wavefunction when return_wfn specified.
Examples:
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>>> # [1] Frequency calculation without thermochemical analysis
>>> hessian('mp3')
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>>> # [2] Frequency calc w/o thermo analysis getting the Hessian
>>> #     in file, core.Matrix, and np.array forms
>>> set hessian_write on
>>> H, wfn = hessian('ccsd', return_wfn=True)
>>> wfn.hessian().print_out()
>>> np.array(H)