vibanal_wfn¶

psi4.driver.
vibanal_wfn
(wfn, hess=None, irrep=None, molecule=None, project_trans=True, project_rot=True)[source]¶ Function to perform analysis of a hessian or hessian block, specifically… calling for and printing vibrational and thermochemical analysis, setting thermochemical variables, and writing the vibrec and normal mode files.
Parameters:  wfn (
Wavefunction
) – The wavefunction which had its Hessian computed.  hess (ndarray of float, optional) – Hessian to analyze, if not the hessian in wfn. (3*nat, 3*nat) nonmassweighted Hessian in atomic units, [Eh/a0/a0].
 irrep (int or string) – The irrep for which frequencies are calculated. Thermochemical analysis is skipped if this is given, as only one symmetry block of the hessian has been computed.
 molecule (
Molecule
or qcdb.Molecule, optional) – The molecule to pull information from, if not the molecule in wfn. Must at least have similar geometry to the molecule in wfn.  project_trans (boolean) – Should translations be projected in the harmonic analysis?
 project_rot (boolean) – Should rotations be projected in the harmonic analysis?
Returns: vibinfo – A dictionary of vibrational information. See
harmonic_analysis()
Return type: dict
 wfn (