© 1998-9 Rainer Glaser. All rights reserved.
University of Missouri at Columbia
Chemistry 412 - Computational Organic Chemistry - FS99

COURSE SCHEDULE


Instructor Professor Rainer Glaser
Office 321 Chemistry Building
Telephone (573) 882-0331
E-Mail GlaserR@missouri.edu
Chemistry 412 Course Web Site http://www.missouri.edu/~chemrg/RG_T_FS99.html

The following course schedule is preliminary and provides primarily the sequence of the material we will cover. Suggested reading and exercises & self-study together with project information will be specified in the last two columns. Self-study assignments will be added as the semester progresses. Try to read some of the literature listed on the Computational Chemistry Literature List before the lecture on the topic. The Literature List is password protected. The password can be obtained by anybody (e.g. the public) from the instructor upon request via email.

Nr. Day Date Topic Reading Self-Study & Projects
1 M 8/30 Introduction to Procedures & Activities Syllabus et al. -
2 W 9/1 Overview of Comput. Chem.; Geometry Overview -
3 F 9/3 Potential Energy Surfaces 1: Features PE Surfaces -
4 M 9/6 Labor Day - -
5 W 9/8 Potential Energy Surfaces 2: Construction PE Surfaces -
6 F 9/10 Potential Energy Surfaces 3: Searching PE Surfaces Read JCE Article
7 M 9/13 QM Background 1: H psi = E psi SCF Theory -
8 W 9/15 QM Background 2: One-Electron Atom SCF Theory -
9 F 9/17 QM Background 3: Many-Electron Systems SCF Theory Work Calais p. 19-24.
10 M 9/20 Lecture Trip - -
11 W 9/22 SCF MO Theory 1: Hii, Jij, Kij SCF Theory -
12 F 9/24 SCF MO Theory 2: Hartree-Fock Eq. SCF Theory -
13 M 9/27 SCF MO Theory 3: Roothaan Eq. SCF Theory Work Calais p. 37-44.
14 W 9/29 SCF MO Theory 4: Examples SCF Theory P1: Topic Approval!
15 F 10/1 Examination No. 1 - -
16 M 10/4 Hueckel Mol. Orbital Theory 1 HMO Theory Work Calais p. 103-128 and HMO problem set.
17 W 10/6 HMO 2 HMO Theory -
18 F 10/8 HMO 3 HMO Theory P1: Submit!
19 M 10/11 HMO 4 HMO Theory P1: Submit Answers!
20 W 10/13 Extended Hueckel Theory 1 EHMO Theory P1: Pres. & Def.
21 F 10/15 EHMO 2 EHMO Theory P1: Review!
22 M 10/18 EHMO 3: IRC Paths Organic EHMO Theory -
23 W 10/20 EHMO 4: IRC Paths Organometallic EHMO Theory -
24 F 10/22 Semi-Empirical Theory 1: CNDO Semi-emp. Theory -
25 M 10/25 SE Theory 2: CNDO/1 & CNDO/2 Semi-emp. Theory -
26 W 10/27 SE Theory 3: INDO & MNDO Multipoles Semi-emp. Theory -
27 F 10/29 ACS Regional Meeting Semi-emp. Theory -
28 M 11/1 SE Theory 4: MNDO Parameterization Semi-emp. Theory -
29 W 11/3 SE Theory 5: AM1 & PM3 Parameterizations Semi-emp. Theory Theoretical Model Dependency
30 F 11/5 SE Theory 6: Applications Semi-emp. Theory P2: Topic Approval!
31 M 11/8 HF Theory 1: Basis Sets 1 Basis Sets Theor. Model Dep. continued
32 W 11/10 HF Theory 2: Basis Sets 2 Basis Sets -
33 F 11/12 Examination No. 2 - -
34 M 11/15 HF Theory 3: RHF, UHF, ROHF - -
35 W 11/17 CI Theory 1: Dissociation Post-HF -
36 F 11/19 CI Theory 2: Virtual Excitations - -
37 M 11/22 Thanksgiving Break - -
38 W 11/24 Thanksgiving Break - -
39 F 11/26 Thanksgiving Break - P2: Submit by midnight!
40 M 11/29 CI Theory 3: MCSCF, CI, MP - P2: Posted!
41 W 12/1 CI Theory 4: QCI & CC - P2: Pres. & Def. on 12/2!
42 F 12/3 CI Theory 5: G1 & G2 - P2: Peer Review!
43 M 12/6 DFT 1 - P2: Results Posted!
44 W 12/8 DFT 2 - -
45 F 12/10 DFT 3 - -
- - 12/- The Final Learning Experience Comprehensive and about current research. - -


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