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 (
Optional
[ndarray
]) – Hessian to analyze, if not the hessian in wfn. (3*nat, 3*nat) non-mass-weighted Hessian in atomic units, [Eh/a0/a0].irrep (
Union
[int
,str
,None
]) – 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 (
bool
) – Should translations be projected in the harmonic analysis?project_rot (
bool
) – Should rotations be projected in the harmonic analysis?
- Returns
vibinfo – A dictionary of vibrational information. See
harmonic_analysis()
- Return type