CHEM545: Theory and practice of molecular electronic structure

Faculty

Prof. Anna Krylov

Office: SSC 409

Phone: (213)740-4929

Objective

To provide working knowledge and hands-on experience in current quantum chemical methods for chemists, who would like to employ these techniques in their own research.

Course description

The course is dedicated to providing a solid and deep understanding of the fundamentals and machinery of electronic structure theory and main concepts of quantum chemistry. Homework includes analytical problems requiring advanced analytical skills as well as computational assignments designed for hands-on experience with current quantum chemical methods and packaged programs. The course includes a midterm exam and an individualized computational mini-research project.

Syllabus (2016)

  • Preliminaries: central approximations and important concepts in modeling.
  • MO-LCAO theory.
  • Self-Consistent Field and Density Functional methods.
  • Dynamical and non-dynamical correlation.
  • Potential energy surfaces.
  • Achieving chemical accuracy.
  • Chemical insight from electronic structure calculations. Analysis of wave functions and charge distributions.
  • Electronically excited and open-shell species: Challenges and solutions. TD-DFT, CIS, and EOM-CC methods.

Prerequisites

  • Quantum Mechanics and
  • Mathematical Methods.

Main textbook

``Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory'' by A. Szabo and N.S. Ostlund. Suggested additional textbook: "Essentials of Computational Chemistry" by Christopher Cramer. Printed copy of the course notes will be provided. Additional materials will be supplied. Course web-page ( http://iopenshell.usc.edu/chem545/) provides syllabus, links to popular electronic structure programs and databases, explanations how to perform ab initio calculations, overview of material covered, important announcements, and more.

Software and hardware resources

Software. We will be using the Q-Chem electronic structure and its graphical interface IQmol. This page contains detailed instructions of how to install and configure the software, how to submit jobs to HPCC, as well as links to relevant tutorials and manuals. See also introduction to the course software and HPCC.

Computer resources. The main computational resource is USC's HPC cluster. Everyone is added to the Chem545 project, and should be able to run calculations. There are several ways to submit and run a job. The easiest way is to use IQmol interface (it needs to be properly configured for remote submission). Alternatively, you can submit jobs "old-fashioned" way, that is, prepare an input file, either manually or by using IQmol, ftp the input to HPC, and run a job using pbs system. Detailed instructions (for experts) how to access HPC and run jobs using pbs are given here. Simpler instructions will be available soon. To visualize the results of jobs submitted to HPC (or another machine) manually, you need to ftp the output (and the checkpoint file for orbitals) back to your laptop or desktop, where you can visualize the results using IQmol.

Time and place

SSC 604, 10:30–11:50 TTh. Discussion hour: 5:00-6:00 F (will be used occasionaly)

Credit distribution

  • Homework: 30%.
  • Unannounced quizzes: 25%.
  • Midterm examination: 30%.
  • Final mini-project and presentation: 15%.

Sample coverage