National Center for Supercomputing Applications

NCSA and Q-Chem Inc. are holding a free hands-on workshop on advances in methods and applications of electronic structure calculations with Q-Chem, a comprehensive ab initio quantum-chemistry package with capabilities ranging from the highest performance DFT/HF calculations to high level post-HF correlation methods in electronic structure calculations. Q-Chem tackles a wide range of molecular problems in academic, government and commercial laboratories, including:

• Molecular Structures

• Electronic Spectra

• Chemical Reactions

• NMR Spectra

• Molecular Vibrations

• Solvation Effects

• Combined QM/MM Method

The workshop will consist of hands-on tutorial sessions and provide opportunities to learn basic and advanced features of the computational tools in Q-Chem, including the use of  GPU enabled NCSA servers.

Please bring your computer laptop for the workshop; the software will be provided prior to the workshop through downloading. For details visit the workshop website. There is no charge for attending this workshop, however space is limited. Please register using the online registration form. For additional information contact Sudhakar Pamidighantam at NCSA.