Quantum Mechanics Workshop - June 9-10

The Quantum Mechanics (QM) workshop is designed to teach the participant how to use the quantum chemistry codes Gaussian 16 and ORCA to model the electronic structure of small molecules ( < 300 atoms ) and the theory behind the calculations. It is offered once per year in the summer.

Speaker: Dr. James Mao
Dates and Times: June 9-10: 10:00 am-noon, 1:00-3:00pm
Location: Blocker Rm 220 map
Cost: Free

Prerequisites:

Basic linux and physical chemistry knowledge
You will need to bring a laptop to participate in the hands-on sessions. Power will be available in the tables.
You will not need to install special software on your laptop but you will need a modern web browser.
Google Chrome (recommended), Firefox, Edge, etc Mac users, Safari may not work.

Agenda (Subject to Change)

Session 1 - Monday, June 9, 2025 - 10 am - noon

• Lecture 1
  • Geometry Optimizations (minima vs 1st order saddle point)
  • Frequency Calculations
  • Intrinsic Reaction Coordinate (IRC) Calcations
  • Symmetry
• Hands-on exercise 1
  • Introduction to Gaussian 16, ORCA, GaussView, and Molden
  • Geometry Optimization and Frequency Calculations

Session 2 - Monday, June 9, 2024, 1:00 pm - 3:00 pm

• Lecture 2
  • Hartree Fock Theory, Ab initio levels of theory (HF, MPx (x=2,3,4...), CC, CI, CASSCF)
  • Basis Sets
  • Effective Core Potentials (ECP)
• Hands-on exercise 2
  • HF through CCSD(T) optimizations
  • Transition State Calculation
  • Use of non-standard basis set

Session 3 - Tuesday, June 10, 2025 - 10:00 am - 12:00 pm

• Lecture 3
  • Density Functional Theory
  • Excited State Calcations (ZINDO, CIS, TD-DFT, EOM-CCSD)
• Hands-on exercise 3
  • DFT Optimization
  • Excited State Calculation (ZINDO, CIS, TD-DFT)

Session 4 - Tuesday, June 10, 2025 - 1:00 pm - 2:00 pm

• Lecture 4
  • Charge Analysis
  • Implicit Solvation
• Hands-on exercise 4
  • Natural Bond Order (NBO) analysis
  • Implicit and Explicit Solvation Calculations