# 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) non-mass-weighted 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? vibinfo – A dictionary of vibrational information. See harmonic_analysis() dict