Vibrational Spectroscopy¶

Vibrational frequencies and IR spectrum of ethane

Keywords: ADF, Geometry Optimization, Vibrational frequencies, Infra Red (IR) spectrum, normal modes, export spectra

Vibrational circular dichroism (VCD)

Keywords: ADF, Vibrational circular dichroism, GCO Analysis, VCDtools

Vibrationally resolved electronic spectra with ADF

Keywords: ADF, Franck-Condon (VG-FC), Vibronic-Structure Tracking (VST), Excited states

Resonance Raman

Keywords: ADF, Franck-Condon (VG-FC) resonance Raman, excited states

Mode Refinement

Keywords: DFTB, UFF, Mode Refinement, Infra Red (IR) spectrum, normal modes

Mode Tracking

Keywords: DFTB, Mode Tracking, Infra Red (IR) spectrum, normal modes, C=O stretch

Vibrationally resolved electronic spectra with DFTB

Keywords: DFTB, Franck-Condon (VG-FC), Vibronic-Structure Tracking (VST), Excited states