fraction of the students' time is spent actually using quantum chemistry programs
(e.g., Gamess, ... 2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry,
Introduction to Advanced. Electronic Structure Theory, 1st ed., revised (Dover,
1996).
COMPUTATIONAL CHEMISTRY CHM 673, Fall 2013 Course Description This course aims to give the students a thorough grounding in the main computational techniques used in modern quantum chemistry. The course is designed in such a way that a significant fraction of the students' time is spent actually using quantum chemistry programs (e.g., Gamess, Q-Chem). The last assignment will provide a chance for students to perform an independent computational project related to their research interests and present a seminar to the class. A solid undergraduate background in Physical Chemistry or, preferably, Quantum Mechanics, will suffice as a prerequisite. Instructor Prof. Lyudmila Slipchenko, WTHR 265H,
[email protected] Office hours: Tue 1:30-2:30 pm Classes Tue 12:00-1:15 pm, BRWN 3104; Th 12:00-1:15 pm, WTHR 212 Course website http://www.chem.purdue.edu/slipchenko/courses/chem673/index.htm Syllabus • • • • • • • •
Preliminaries: central approximations and important concepts in modeling Self-consistent field theory Density functional theory Potential energy surfaces Chemical insight from electronic structure calculations: analysis of wave function and molecular properties Dynamic and non-dynamic correlation Achieving chemical accuracy Electronically excited and open-shell species
Grading Lab and homework assignments: 50% Midterm: 20% Project: 25% Tuesday quizzes and class participation: 5% Homework, lab, and project assignments are announced on Thursdays and are due on next next Tuesdays (in 12 days). Textbooks 1. F. Jensen, Introduction to Computational Chemistry, (Wiley, New York, 1999) 2. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, 1st ed., revised (Dover, 1996)
