Introduction to Quantum Chemistry Simulation

Learn how to use the laws of quantum mechanics to simulate the world at the molecular level.  We'll be focusing on gas-phase quantum chemistry using Gaussian based wavefunction theory and density functional theory (DFT) methods.  You'll use Psi4, a popular open-source software package regularly used by professional researchers, to run simulations of small chemical systems.  Don't worry if you're not a math genius; this course avoids down-in-the-weeds mathematical analysis in favor of conceptual overviews and practical advice.  Anyone with basic chemistry familiarity (equivalent to an advanced high school course) will be able to start running interesting calculations on real-world systems by taking this course.

This course has been created by the MolSSI, an internationally renowned organization that advances the state of molecular simulation within the academic and professional community.

Topics covered include:

• Installation and usage of Psi4.

• The key choices that go into running a quantum simulation, such as method and basis set.

• The differences between popular wavefunction methods, such as Hartree-Fock theory and Coupled Cluster theory.

• How basis sets work.

• Basis set selection.

• Calculating energies.

• Defining molecular geometries using both Cartesian coordinates and Z-matrices.

• Running geometry optimizations.

• Dealing with Basis Set Superposition Error.

• A basic introduction to multiconfigurational methods.

• Calculating thermodynamic quantities, such as heat of formation.

• Evaluating excited states.

• Basics of Density Functional Theory (DFT)

• Types of DFT functionals

• Dispersion-Corrected DFT