Optical Response
- Optical spectra from time-propagation Absorption spectrum of a molecule from the explicit solution of the time-dependent Kohn-Sham equations: methane
- Convergence of the optical spectra Convergence study of the spectrum with respect to the grid parameters.
- Optical spectra from Casida Calculate the absorption spectrum of methane using Casida's equations
- Optical spectra from Sternheimer Calculate optical spectra in the frequency domain from linear response.
- Triplet excitations Calculate triplet excitations for methane with time-propagation and Casida methods.
- Use of symmetries in optical spectra from time-propagation Reduce the number of time-propagations required to compute the absorption cross-section.