eChem Workshop in Cluj-Napoca 

Hartree-Fock and Density Functional Theory

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.  

                                               Structure optimization 

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.

                                                Vibrational spectroscopy

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.

Excited states and UV/vis absorption 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).

Babeș-Bolyai University of Cluj-Napoca, Romania

Nicolaus Copernicus University in Toruń, Poland

KTH Royal Institute of Technology, Stockholm, Sweden