ChemCompute.org is a free website dedicated to providing computational chemistry resources to undergraduates. ChemCompute promotes equity by ensuring all students have access to high quality computational packages without the need to purchase licenses or computing hardware. All jobs on ChemCompute are run for free through the XSEDE supercomputer network.
This workshop will focus on training faculty to use the ChemCompute site so that they can assign it in their classes. Instructions for several computational labs for General Chemistry, Organic, and Physical Chemistry are available on ChemCompute, but this workshop will focus on working through a P-Chem lab in cooperation with the POGIL-PCL group. After this workshop faculty will be able to perform a variety of common quantum / electronic structure calculations: geometry optimization, display of molecular orbitals, calculation of thermodynamic properties, and visualization of normal vibrational modes. Faculty will also learn about the POGIL-PCL group and methodology. It is hoped that faculty are able to design new computational labs to share back.
Faculty should bring a laptop and create a free account on ChemCompute.org.