Overview

Instructor(s): Lisa M. Pérez

Time: Tuesday-Thursday, June 23-25, 2020 — 10:00AM-12:00PM CT and 2:00PM-4:00PM CT

Location: Zoom session only

Prerequisite(s): Basic understanding of Linux and Physical Chemistry are suggested

The Introduction to Quantum Mechanics (QM) short course is geared for people who are new to QM or are wondering how they can use QM calculations to augment their physical experiments. It is designed to teach the participant how to use the quantum chemistry code Gaussian 16 to model small to medium sized molecules (less than 300 atoms). The course is given over a 3-day period and consists of 6 lectures and 6 hands-on sessions. All calculations will be performed using the suite of programs in Gaussian 16 (G16) and the graphical user interface GaussView. Theories covered in this course include: Molecular Mechanics, Semi-Empirical, Ab Initio, and Density Functional Theory. Types of calculations covered include: Single Point Energies (SPE), Geometry Optimization including transition states, Frequency Calculations, Intrinsic Reaction Coordinate (IRC), Excited state, solvation, Basis Set Superposition Error (BSSE), and QM/MM Calculations.

Course Materials

Presentation slides

The presentation slides for the 1st two lectures are available as downloadable PDF.

• Introduction to Quantum Mechanics Lecture 1: PDF
• Introduction to Quantum Mechanics Lecture 2: PDF
• Introduction to Quantum Mechanics Lecture 3: PDF
• Introduction to Quantum Mechanics Lecture 4: PDF
• Introduction to Quantum Mechanics Lecture 5: PDF
• Introduction to Quantum Mechanics Lecture 6: PDF

Agenda

Day 1

Lecture 1 topics:

• Geometry Optimizations (minima vs 1st order saddle point)
• Frequency Calculations
• Intrinsic Reaction Coordinate (IRC) Calculations
• Symmetry

Hands-on Session 1

• Introduction to Gaussian 16, GaussView, and Molden
• Geometry Optimization and Frequency Calculations

Lecture 2 topics:

• Basis Sets
• Effective Core Potentials (ECP)
• Basis Set Superposition Error (BSSE)

Hands-on Session 2

• Transition State Calculations
• Use of non-standard basis sets

Day 2

Lecture 3 topics:

• Ab Initio levels of theory (HF, MPx (x=2,3,4...), CC, CI, CASSCF)

Hands-on Session 3

• HF through CASSCF optimizations

Lecture 4 topics:

• Density Functional Theory
• Molecular Mechanics
• ONIOM (QM/MM)
• Semi-Empirical

Hands-on Session 4

• DFT and QM/MM Optimization

Day 3

Lecture 5 topics:

• Excited State Calculations (ZINDO, CIS, TD-DFT, EOM-CCSD)

Hands-on Session 5

• Excited State Calculations (ZINDO, CIS, TD-DFT)

Lecture 6 topics:

• Implicit Solvation
• Composite Methods

Hands-on Session 6

• Implicit and Explicit Solvations Calculations

We gratefully acknowledge support from NSF award #1925764, CC* Team: SWEETER -- SouthWest Expertise in Expanding, Training, Education and Research, Texas A&M's High Performance Research Computing, and Texas A&M's Laboratory for Molecular Simulation.