Computational Quantum Chemistry at the RCC

Start Date: 
May 12 2016 - 2:00pm to 3:30pm
Building/Room: 
Kathleen A. Zar Room, John Crerar Library
Location: 
University of Chicago
Speaker(s): 
Jonathan Skone
Speaker(s) Title: 
Scientific Programming Consultant, Research Computing Center

This workshop is meant to guide those less familiar with quantum chemistry software in setting themselves up quickly to begin exploring computational chemistry for their own specific projects. The workshop offers tips to the veterans and provides an entry point to quantum chemistry software for novices. This workshop is most ideal for those researchers who want a quick primer to computational chemistry software to then explore on their own. In addition to giving information on how to use computational chemistry at the RCC, the course will establish that consulting with RCC is available to help users better direct and incorporate computational chemistry within their research plans.

The course will primarily focus on chemistry related applications (molecules and other finite systems). The outline will include but not limited to: (i) available software on Midway (setting up environment/loading executables), (ii) preparing input and submission scripts (e.g.: GAMESS, Gaussian, QE), (iii) Effective use of the Midway cluster (available parallelization in software Gaussian and QE examples), and (iv) post-processing analysis tools (Gaussian, GAMESS, and QE examples).