Vibrational Spectroscopy

/scm-uploads/doc.2021/Tutorials/_images/preview63.png

Vibrational frequencies and IR spectrum of ethane

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

/scm-uploads/doc.2021/Tutorials/_images/preview64.png

Analysis of the VCD spectrum of Oxirane with VCDtools

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

/scm-uploads/doc.2021/Tutorials/_images/preview65.png

Vibrationally resolved electronic spectra with ADF

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

/scm-uploads/doc.2021/Tutorials/_images/preview66.png

Resonance Raman

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

/scm-uploads/doc.2021/Tutorials/_images/preview67.png

Mode Refinement

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

/scm-uploads/doc.2021/Tutorials/_images/preview68.png

Mode Tracking

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

/scm-uploads/doc.2021/Tutorials/_images/preview69.png

Vibrationally resolved electronic spectra with DFTB

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