Schedule (Updated May 9, 2012)

LOCATION: 231 South 34th Street

                    Philadelphia, PA 19104

                    Chemistry Department, the University of Pennsylvania

                    Google Map link here:

Friday, August 17, 2012.

5:00 p.m. Welcome and Introduction to Q-Chem Development

- Peter Gill,  Australian National University, President Q-Chem

- Introductions of developers (it's becoming a big group!)

- Outline of the next two days and goals for the meeting

5:30 Company Status (Jing Kong, CEO and Chief-Scientist)

- New version intro

- New features and research highlights

- Assessment of where Q-Chem stands as a business (sales, staff people,

plan for next few years, etc)

6-6:30 dinner (ordered in buffet style)

6:30-8:00 p.m. Open Discussion Session I:   *Current* problems and

exploring solutions

Moderating panel: Anna Krylov (University of Southern California)

                               John Herbert (Ohio State University)

Themes include (but not exclusively):

- Code management (check-in procedures, maintenance, new compilation, etc.)

- Status of major improvements (integral routines, ccman, IQmol)

- Parallelization

- New features needed (including how to balance features with size control)


Saturday, August 18, 2012.

Morning session: Code innards and Management

Session Chair:  Joe Subotnik (University of Pennsylvania)

9:00 -9:30 Zhengting Gan (Q-Chem): Quality Management in Q-Chem: Current State and Future Directions

9:30 - 9:45  Discussion

9:45 -10:15  Evgeny Epifanovsky (Q-Chem and Berkeley)   Writing code for Q-Chem: Guide to Building Process and Infrastructure

10:15 - 10: 30  Discussion

10:30 -11:00  Yihan Shao (Q-Chem) : Two-electron integrals in Q-Chem

11:00 - 11: 15  Discussion

11:15 - 11:45  Andrew Gilbert, (Australian National University) :  Visualizing Q-Chem results using IQmol

11:45 - 12:00  Discussion

12:00 - 1:45  lunch break

Afternoon session: Applications of Q-Chem to Challenging Problems

Session Chair: Young Min Rhee

2-2:30  Ryan Steele (University of Utah)  Beyond critical points: Sampling and dynamics in Q-Chem:

2:30 - 2:45 discussion

2:45-3:15  Yousung Jung (Korea Advanced Institute of Science and Technology):  Predictive Chemistry and Materials Science by Density Functional Theory: Accelerating New Discovery

3:15 - 3:30 discussion

3 :30-4:00  Daniel Lambrecht (University of Pittsburgh) : Excited State Dynamics and Multi-Scale Modeling

4:00 - 4:15 discussion

4:15-4:45  Andreas Dreuw (Heidelberg University): ADC: A Versatile Method for Excited State Calculations

4:45  - 5:00 discussion

5:00 - 6:45  Dinner

6:45-8:00  Open Discussion Session II

Moderating panel: Martin Head-Gordon (University of California, Berkeley) and Peter Gill

Possible Themes:

- Identifying/predicting future development issues

- Planning for Q-chem's future growth with a much larger group of developers

- Policy for Dealing with Funding Agencies

8:00-8:15  Closing Remarks (Martin Head-Gordon)