Q-Chem Workshop 2009

  9:00– 9:30 

Introduction by Dr. Jing Kong, Chief Scientist and CEO Q-Chem, Inc.

  9:30– 9:45 

Q-Chem Utility Programs

  9:45–10:45 

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

10:45–11:00 

Break

11:00–12:00 

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– 1:00 

Lunch

  1:00– 2:00 

DFT calculations with the vdW method. Applications: hydrogen bonding and van der Waals complexes, dispersion forces, proton transfer, tautomers, solvation effects

  2:00– 2:15 

Break

  2:15– 3:15 

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