Q-Chem Workshop 2009

Tutorial:

Date:

20th March, 2009

Place:

Conference Room
Pittsburgh Supercomputer Center,
300 S. Craig Street, Pittsburgh, PA 15213

Lecturer: Dr. Marek Freindorf (University at Buffalo)

Tutorial Materials:

The main platform of the tutorial session is Windows.  Three programs will be used: Q-Chem 3.2, Q-Chem User Interafce (QUI) and Avogadro (a molecular builder/viewer).

• Get Q-Chem 3.2
• Install Q-Chem 3.2 on Windows
  
• Download QUI for Windows XP Pro/Vista (updated on March 11th)
• Download QUI for Windows XP Home (updated on March 11th)
  
• Install QUI on Windows
• Download Avogadro for Windows
• Use QUI and Avogadro
• New installation

Examples and Exercises (updated on March 11th):

• Examples-1 (Basic calculations)
• Examples-2 (Advanced calculations)
• Examples-3 (Intermolecular interactions)
• Examples-4 (QM/MM method)
• Exercises
• PDB files for excercises