Introduction to Quantum Chemistry Calculations and Workflows with Schrodinger Tools

The workshop will go over the basics of practical quantum chemistry calculations which can be performed with Schrödinger's program Jaguar. The setup of such calculations, particularly the choice of the basis set and the level of theory, will be covered first. Then we will discuss popular types of quantum chemistry calculations: single point energies and geometry optimizations for ground and excited states, geometry scans, generation of atomic and molecular properties and spectra, calculations with an implicit solvent, and transition state search. After a break, there will be a hands-on session in which we will focus on two or three Jaguar workflows: conformer/tautomer generation and scoring, counterpoise correction for non-covalent interactions, and pKa prediction.