Q-Chem Developer Workshop

Indiana University - Purdue University Indianapolis (IUPUI) campus
Saturday, September 7, 2013

TENTATIVE AGENDA

9:00 a.m. Welcome and Introduction to Q-Chem Development

9:45 - 12:00 Morning Session: Technical details and code management
- Evgeny Epifanovsky (Q-Chem and Berkeley): Writing code for Q-Chem: Guide to Building Process and Infrastructure
- Zhengting Gan (Q-Chem): Q-Chem Quality Control and Code Modernization
- Andrew Gilbert (Australian National University): Vizualizing Q-Chem in iQmol

12:00 - 1:30 lunch break

1:30 - 3:00 Afternoon session I: Development and applications in Q-Chem: Highlights
- John Herbert (Ohio State)
- Ksenia Bravaya (Boston University): Resonance States with EOM-CC: Complex-Scaling and Complex Absorbing Potential Methods
- Ilya Kaliman (Purdue University): Libefp Library in Q-Chem
- Alan Asparu-Guzik (Harward University)
(?) Ryan Steele (University of Utah)

3:15 - 4:15 Afternoon session II: QM/MM development in Q-Chem

4:30 - 5:30 Open discussion section I: Technical issues
Moderating panel: Anna Krylov (University of Southern California)
Possible Topics:
- Code management (check-in procedures, maintenance, new compilation, etc.)
- Parallelization
- New features needed (including how to balance features with size control)
- Code modernization

5:30 - 7:00 Dinner

7:00 - 8:00 Open Discussion Session II: Future development and growth
Moderating panel: Martin Head-Gordon (University of California, Berkeley)
Possible Themes:
- Identifying/predicting future development issues
- Planning for Q-Chem's future growth with a much larger group of developers
- Strategies for dealing with Funding Agencies

8:00-8:15 Closing Remarks