- psi4.driver.vibanal_wfn(wfn, hess=None, irrep=None, molecule=None, project_trans=True, project_rot=True)¶
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.
Wavefunction) – The wavefunction which had its Hessian computed.
None]) – The irrep for which frequencies are calculated. Thermochemical analysis is skipped if this is specified (non-None), as only one symmetry block of the hessian has been computed.
Moleculeor 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.
bool) – Should translations be projected in the harmonic analysis?
bool) – Should rotations be projected in the harmonic analysis?
vibinfo – A dictionary of vibrational information. See
- Return type: