Date: July 1-3
Time: 9:30-11:30am and 2-4pm
Location: Zachry Room 248
The Quantum Mechanics (QM) short course is offered in the Summer. It is designed to teach the participant how to use the quantum chemistry codes Gaussian 16 and ORCA to model small to medium sized molecules (< 300 atoms). The course is given over a 3 day period and consists of 6 lectures and 6 lab sessions. All calculations will be performed using the suite of programs in Gaussian 16 (G16) and ORCA and the graphical user interface GaussView. Theories covered in this course include: Molecular Mechanics, Semi-Empirical, Ab Initio
, Density Functional Theory. Types of calculations covered in this course: Single Point Energies, Geometry Optimization including transition states, Frequency Calculations, Intrinsic Reaction Coordinate (IRC), Excited state, solvation models, Basis Set Superposition Error (BSSE), and QM/MM Calculations.