DAY 1
DAY 2
DAY 3
DAY 4
DAY 5
We will write our own HF program for SCF energy minimizations and probe its potential in a QM/MM setup. Starting from the HF routines, we will write our own Kohn-Sham DFT program and use it to explore DFT-specific issues such as the self-interaction error.
We will write our own algorithms to optimize molecular structures and use them to relax the structure of a small molecule. We will compare the performances of the optimization routines in terms of computing time and number of optimization steps.
We will write our own routine to determine the vibrational frequencies for molecular systems. By analyzing how the molecular dipole moment and polarizability change along a particular vibrational mode, we will determine what modes are active in IR and Raman spectroscopy.
We will use VeloxChem to construct the electronic Hessian and diagonalize it to determine the excitation energies and corresponding eigenvectors. By using visual analysis tools, we will identify the nature of the transitions (local or charge transfer excitations).
Organizers