CHM 546 - Quantum Chemistry II
Time: Mon./Wed./Fri. 9:40-10:30 am
Location: PS H230
Instructor: Prof. Dmitry Matyushov
Office: PS D202E
Phone: (480)9650057
E-mail: dmitrym@asu.edu
Office hours: Mondays and Wednesdays, 10:30 - 11:30 am
Text: Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory, by Attila Szabo and Neil S. Ostlung
Course web page: http://www.public.asu.edu/~dmatyus/teaching/chm546/chm546.html
Optional Texts: Introduction to Computational Chemistry, by F. Jensen (Wiley, New York, 1999)
Density-Functional Theory of Atoms and Molecules, by R. G. Parr and W. Yang (Oxford University Press, 1989)
 Abstract
This course is designed to provide basic concepts and practical experience in electronic structure calculations. The goal is to cover enough theory to allow an "intelligent" use of modern electronic structure packages. In order to provide a hands-on experience in real calculations, a course account will be open on an Alpha/Linux workstation. The students will be able to perform calculations using the GAMESS package. The connection is through the Secure Shell (SSH) protocol. The OpenSSH software package is available free for various platforms. OpenSSH is installed on PCs in the Graduate Computer Lab (C3, access through the NMR lab).
Tentative outline of the topics:
  • The Born-Oppenheimer approximation
  • Slater determinants and basis functions
  • Operators and matrix elements
  • Hartree-Fock approximation
  • Restricted and unrestricted Hartree-Fock
  • Configuration interaction
  • Density-functional methods
  •   Grading:
    Homework: Five homework assignments will be given during the semester, each of which must be turned in by 6:00 PM on the due date. 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 cumulative, two-hour exam or a final project (to be decided) 25%
    All exams are open-book and open-notes.
      Syllabus and schedule:
    Syllabus
    Tutorial
      Homework Assignments:
    No. Assignment SolutionsAssigned OnDue Date
    1 /02/02
    2 /02/02
    3 /02/02
    4 /02/02
    5 /02/02