Learn Quantum Chemistry Simulation with MolSSI’s New Credentialed Online Course

Are you an early-career graduate student or researcher new to quantum chemistry and looking to expand your skillset? Have you ever attended a MolSSI training and wished you had a credential to show off on your professional profiles?

We have good news for you!

The Molecular Sciences Software Institute (MolSSI) has launched its first self-paced Udemy course: Introduction to Quantum Chemistry Simulation, taught by Dr. Taylor Barnes. This course introduces the core concepts of quantum chemistry simulation through practical, hands-on work with Psi4, a widely used open-source package for quantum chemistry. You can run calculations directly in Google Colab or set up a local installation, whichever fits your workflow.

🎓 Upon completion, you’ll receive a shareable credential to highlight your training on LinkedIn or your CV.

Special Offer: Just $12.99!

Use coupon code D8A475313E0A94E03FFB at checkout to get the course for only $12.99
👉 Enroll here: Introduction to Quantum Chemistry Simulation

Offer valid until May 17, 2025.

Who Should Take This Course:
  • Undergraduate and first-year graduate students
  • Researchers looking to break into quantum chemistry
  • Anyone with a basic chemistry background (advanced high school level)
  • No programming experience required!
Course Overview:

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 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.

Course Highlights:
  • 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.