CHM 543 - Computational Chemistry

Time:	TTh 1:40-2:55 pm
Location:	West Hall 167
Instructor:	Prof. Dmitry Matyushov Office: PS D202E Phone: (480)9650057 E-mail: dmitrym@asu.edu Office hours: T/Th, 3 - 4 pm
Text:	*Modelling Molecular Structures*, by A. Hinchliffe (Wiley, 2001)
Course web page:	http://www.public.asu.edu/~dmatyus/teaching/chm543/chm543.html
Optional Texts:	*Introduction to Computational Chemistry, by F. Jensen (Wiley, New York, 1999) Molecular Modelling. Principles and applications,* by A. R. Leach (Prentice Hall, 2001) *Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory*, by Attila Szabo and Neil S. Ostlung

Abstract

This course combines formal material and computer laboratory to teach the basics of molecular modeling and electronic structure calculations. It covers molecular dynamics, basics of quantum mechanics, Hartree-Fock method, and more advanced electronic structure methods such as perturbation theory and configuration interaction. Basics of molecular dynamics and Monte Carlo techniques are covered. The computer laboratory is set up to teach solving problems by using Mathematica, Hyperchem, and Gaussian packages.

Tentative outline of the topics:

Molecular mechanics

Molecular dynamics, Monte Carlo, and Langevin dynamics

Basics of quantum mechanics and LCAO model

Slater determinants and basis functions

The Hueckel method

Hartree-Fock approximation

Restricted and unrestricted Hartree-Fock

Configuration interaction

Density-functional methods

Grading:

Homework:	Four graded homework assignments will be given during the semester, each of which must be turned in by 6:00 PM on the due date. A set of non-graded homework excersises will be assigned each week, their completion is essential for passing the course.	50%
Mid-term exam:	A one-hour mid-term exam will be given in class on a date to be announced later.	25%
Final exam:	A final project (Dec. 8, 10:00-12:30)	25%

All exams are open-book and open-notes.

Syllabus:

Syllabus

Graded Homework Assignments:

No.	Assignment	Solutions	Assigned On	Due Date
1			09/15/05	09/55/05
Midterm Project			10/06/05	10/18/05
2			10/27/05	11/08/05
3			11/17/05	11/29/05
Final Project		11/22/05	12/08/05

Non-Graded Homework Assignments:

Weeks	Assignment	Assigned On	Due Date
Weeks 1-2		08/25/05	09/08/05
Week 3		09/08/05	09/15/05
Week 5		09/22/05	09/29/05
Week 6		09/29/05	10/06/05
Week 7		10/06/05	10/13/05
Week 7 Solution
Week 9		10/20/05	10/27/05
Week 9 Solution
Week 11		11/03/05	11/10/05
Week 11 Solution