Quantum Mechanics Workshop - July 6-8

graphic with quantum mechanic equations

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. Xin Yang
Dates and Times: July 6-8: Wed. 10:00 am-noon, Thurs. 10:00-noon, 1:30-3:30pm, Fri. 10:00-noon
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 will not work.
Useful HPRC YouTube videos

Agenda

Session 1 - Wednesday, July 6, 2022 - 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 - Thursday, July 7, 2022, 10 am - noon

  • 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 (Thursday, July 7, 2022 - 1:30 pm - 3:30 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 (Friday, July 8, 2022 - 10 am - noon):

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