Workshop Preliminary Agenda

January 15th, 2012 (Sunday)

Morning session I (chair: Martin Head-Gordon)

9:00-9:10am, Peter Gill, Welcome remarks

9:10-9:45am, Jing Kong, Q-Chem 4.0 features

9:45-10:20am, Zhengting Gan, Code modernization initiative

Morning session II (chair: Anna Krylov)

10:35-11:10am, Emil Proynov, DFT functionals and code analysis

11:10-11:45am, Yihan Shao, Integral routine analysis

11:45-12:20pm, Adrian Lange, QM/MM introduction and code analysis

Lunch break: 12:20-2:00pm

Afternoon session I (chair: Yihan Shao)

2:00-2:30pm, Zhengting Gan, Q-Chem Programming I: SVN and queue based check-in procedure

2:30-3:00pm, Evgeny Epifanovsky, Q-Chem Programming II: Compilation using CMake

3:00-3:30pm, Peter Gill and Andrew Gilbert, IQmol Introduction

Afternoon session II (Moderator: Peter Gill)

4:00-6:00pm, Open discussion, Future directions for Q-Chem

Dinner reception: 6:30 – 8:00pm

Workshop

Schedule

Hotel

Registration