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.
- Args:
- 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:
- vibration: dict
Results for vibrational analysis
- ir: dict
Results for IR
- raman: dict
Results for Raman