The University of Missouri at Columbia
Chemistry 433 - Computational Chemistry - Fall Semester 2002

COURSE SCHEDULE

Professor Dr. Rainer Glaser
Office 321 Chemistry Building
Telephone (573) 882-0331
E-Mail GlaserR@missouri.edu
Chemistry 433 Course Site on WWW http://www.missouri.edu/~chemrg/RG_T_FS02.html

There are 43 scheduled meetings; 24 meetings will used for lectures and 6 meetings for project presentations, 10 meetings will involve online activities in the Computer Laboratory, and 2 quizzes and 2 tests will take up 3 lecture periods.

Nr. Day Date Topic Notes
- M 8/26 FS02 BEGINS -
1 W 8/28 Introduction -
2 F 8/30 Potential Energy Surfaces -
- M 9/2 LABOR DAY -
3 W 9/4 Potential Energy Surfaces -
4 F 9/6 Comp. Lab.: Running Jobs on SHIVA -
5 M 9/9 Internal Coordinates & Geometry Specification -
6 W 9/11 Atomic Orbitals, Angular & Radial Distributions -
7 F 9/13 Symmetry Elements & Symmetry Point Groups -
8 M 9/16 Hartree-Fock Theory: Hii -
9 W 9/18 Hartree-Fock Theory: Jij & Kij -
10 F 9/20 Comp. Lab.: Basis Sets: Exponents & Contraction Coefficients -
11 M 9/23 Basis Sets Discussion of Projects
12 W 9/25 Hartree-Fock Theory: Roothaan Equations -
13 F 9/27 Comp. Lab.: Molecular Orbitals -
14 M 9/30 Thermochemistry -
15 W 10/2 TEST 1: PES, Symmetry, AOs, HF-Theory -
16 F 10/4 Comp. Lab.: Thermochemistry Project 1 Topic
17 M 10/7 MCSCF and CI -
18 W 10/9 Perturbation Theory -
19 F 10/11 Comp. Lab.: Correlated Methods Project 1 Submission (without answers)
Solve problems and provide feedback
20 M 10/14 No Lecture -
21 W 10/16 QUIZ 1: Basis Sets -
22 F 10/18 Comp. Lab.: Extrapolation Methods Project 1 Submission of Revised Projects (with answers)
23 M 10/21 Correlated Methods -
24 W 10/23 Project 1 Presentations I
Ms Shenoy, Tak-Jhal, Group 6
-
25 F 10/25 Project 1 Presentations II
Bernabria Bucky Ballers, Dr. Qian, Group 2, John Brockman
Project 1 Peer Review
26 M 10/28 Multilevel Methods: G1 and G1(MP2) -
27 W 10/30 Multilevel Methods: G2 & G3 -
28 F 11/1 Comp. Lab.: G1 & G2 -
29 M 11/4 CBS, Numerical Examples -
30 W 11/6 TEST 2: Correlated Methods -
31 F 11/8 Comp. Lab.: Transition State Searches Project 2 Topic Approval
32 M 11/11 Spin Polarization, Contamination & Annihilation -
33 W 11/13 Density Functional Theory I -
34 F 11/15 Comp. Lab.: Visualizing Results -
35 M 11/18 Comp. Lab.: Embedding Results into Papers -
36 W 11/18 Density Functional Theory II -
37 F 11/22 Density Functional Theory III -
- M 11/25 THANKSGIVING BREAK -
- W 11/27 THANKSGIVING BREAK -
- F 11/29 THANKSGIVING BREAK -
38 M 12/2 Project 2 Presentations I
John, Daniel & Kate, Ming & Sundeep
Project 2 Submission today
39 W 12/4 Project 2 Presentations II
Nalini, Dean & Nathan, Papiya & Maria
-
40 F 12/6 Project 2 Presentations III
Hong & Francisca
Project 2 Peer Review by Midnight 12/7
41 M 12/9 Quiz 2: DFT Basics, Properties I -
42 W 12/11 Properties II -
- F 12/13 STOP DAY -
43 - - Take-Home Final -


Excellence is a Habit