Molecule

• Getting started   Learn how to run the code
• Optical spectra from time-propagation   Absorption spectrum of a molecule from the explicit solution of the time-dependent Kohn-Sham equations: methane
• Basic input options   Obtain the ground state of the nitrogen atom.
• 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
• Total energy convergence   Make sure that the results are converged
• Optical spectra from Sternheimer   Calculate optical spectra in the frequency domain from linear response.
• Visualization   Example: Benzene
• Centering a geometry   Translate the center of mass to the origin.
• 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.
• Time-dependent propagation   Time evolution of the density of the methane molecule.
• Basic QOCT   Introduction into Quantum Optimal Control Theory.
• Geometry optimization   Determining the geometry of methane.
• Large systems: the Fullerene molecule   How to set up calculations for larger systems.
• Polarizable Continuum Model (PCM)   Calculate the solvation energy of the Hydrogen Fluoride molecule in water solution.
• RDMFT   How to do a Reduced Density Matrix Functional Theory (RDMFT) calculation.
• Vibrational modes   Obtain vibrational modes by using Sternheimer linear response.