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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 first part of the course will be dedicated to providing a solid and deep understanding of the fundamentals and machinery of electronic structure theory. Homework will include analytical problems requiring advanced analytical skills. Only after passing the midterm exam (theory), will we move on to the second part of the course dedicated to hands-on experience in current quantum chemical methods and packaged programs (Q-Chem, ACES II, PSI, GAMESS). For the final project (5 weeks), each student will select a problem relevant to his/her current research. Together we will formulate specific questions which can be answered with the aid of computer simulations, and students will design and perform the relevant electronic structure calculations.

Syllabus

  • Preliminaries: central approximations and important concepts in modeling.
  • 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. Equation-of-motion 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. Additional materials will be supplied. Course web-page ( http://www-rcf.usc.edu/~krylov/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.

Time and place

SSC 604, 11:00–12:20 TTh

Credit distribution

  • Homework and unannounced quizzes: 25%.
  • Midterm examination: 30%.
  • Final project: 45%.

Sample coverage