Excited-State Vibrational Analysis


Analytical TDDFT Hessians are now available for a wide range of modern exchange-correlation functionals including meta-GGAs:

  • Much less costly than post-HF methods such as CASSCF and CC and thus applicable to larger molecules.

  • Analytical Hessians are more efficient than numerical derivatives in geometry optimization. Excited state geometry optimization can be more robust.

  • Searching for critical points on excited-state potential surfaces is more robust with analytic Hessians.

Excited state vibrations

Applications involving TDDFT Hessian calculations:

  • Excited-state geometry optimizations and potential energy scans.

  • Excited state frequency calculations, time-resolved IR analysis.

  • Fluorescence and phosphorescence, photochemistry and photophysics.

  • Vibrationally resolved electronic spectroscopy simulation.

  • Resonance Raman spectroscopy simulation.



7HQ S0-S1 frequencies
Excited state frequency analysis with the meta-GGA xc functional MN15-L