pyscfad.prop.thermo.vib.harmonic_analysis#

pyscfad.prop.thermo.vib.harmonic_analysis(mol, hess, ir_tensor=None, raman_tensor=None, exclude_trans=True, exclude_rot=True, imaginary_freq=True)[source]#

Computes harmonic vibrational frequency, normal modes, IR intensity, Raman activity, Depolarization ratio.

Parameters:

  • hess – (natm,3,natm,3) array The 2nd order derivative of energy w.r.t. atomic coordinates

  • ir_tensor – (3,natm,3) array The derivative of dipole moment w.r.t. atomic coordinates

  • raman_tensor – (3,3,natm,3) array The derivative of polarizability w.r.t. atomic coordinates

  • exclude_trans – bool Whether to exclude translation modes

  • exclude_rot – bool Whether to exclude rotatoin modes

  • imaginary_freq – bool Whether to allow imaginary frequency

Returns:

dict

Results for vibrational analysis

ir: dict

Results for IR

raman: dict

Results for Raman

Return type:

vibration