Q-Chem Workshop

First day:

9:00 – 9:30 

Dr. Jing Kong (Q-Chem, Inc.) Highlights of Q-Chem features, part I

9:30 – 9:45 

Dr. Marek Freindorf (Q-Chem, Inc.) Q-Chem utility programs (QUI and Avogadro)

9:45–10:45 

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

10:45–11:00 

Coffee Break

11:00–12:00 

Dr. Marek Freindorf (Q-Chem, Inc.) 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

12:00– 1:15 

Lunch

1:15 – 1:45 

Dr. Jing Kong (Q-Chem, Inc.) Highlights of Q-Chem features, part II

1:45– 2:45 

Dr. Marek Freindorf (Q-Chem, Inc.) DFT calculations of intermolecular interactions. Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects

2:45 – 3:00 

Coffee Break

3:00 – 4:00 

Dr. Marek Freindorf (Q-Chem, Inc.) 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

Second day:

9:00 – 9:30 

Dr. Zhengting Gan (Q-Chem, Inc.) Accelerating Q-Chem on Graphic Processing Units (GPUs)

9:30 –11:00 

Dr. Marek Freindorf (Q-Chem, Inc.) Running Q-Chem on NCSA high performance computers using a graphics processing unit (GPU)