Spectroscopy Modeling Tools in Q-Chem

Q-Chem offers tools for simulating different types of spectra:

• Vibrational Spectroscopy
  • Infrared spectroscopy
  • Raman spectroscopy
  • Simulating vibrational spectroscopy with AIMD

• Electronic Spectroscopy
  • UV-Vis absorption spectroscopy with TDDFT, ADC, and EOM-CC
  • Solvent effects via ADC/SS-PCM and TDDFT/SS-PCM
  • Nonequilibrium solvation modes for molecular emission spectra

• Vibronic Spectroscopy
  • Resonance Raman spectroscopy

• X-ray Spectroscopy
  • X-ray absorption and emission (TDDFT)
  • X-ray absorption and emission (EOM-CC)
  • X-ray absorption and emission (ADC)
  • X-ray absorption spectroscopy (ΔSCF/ROKS)
  • X-ray absorption spectroscopy (NOCIS/1C-NOCIS/STEX)
  • Resonant inelastic X-ray scattering (RIXS) spectroscopy

• Photoelectron Spectroscopy
  • Photoionization cross sections and photoelectron spectra with vibrational resolution
  • Core-level photoelectron spectroscopy with fc-CVS-EOM-CCSD and CVS-ADC

• Magnetic Resonance Spectroscopy
  • Nuclear magnetic resonance spectroscopy
  • Magnetic hyperfine interactions

• Nonlinear Spectroscopy
  • Two-photon absorption (TPA) spectroscopy with EOM-CC and ADC