On-site Q-Chem Workshop

Part I

DFT calculations using different functionals. Applications: geometry optimization, molecular vibrations, chemical reaction profiles, transition states, NMR shielding, NBO analysis

Coffee Break

Part II

Post-HF calculations using the MP2, coupled cluster and TD-DFT methods. Applications: excitation energies, transition moments, potential energy surfaces in the ground and excited electronic states

Lunch

Part III

DFT calculations of intermolecular interactions. Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects

Coffee Break

Part IV

Combined QM/MM using DFT and the fixed protein matrix. Applications: geometry optimization of an active site inside a protein, molecular vibrations of the active site, electrostatic potential of the active site, drug-protein interaction energies