Instructor | Professor Rainer Glaser |
Office | 321 Chemistry Building |
Telephone | (573) 882-0331 |
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: H_{ii}, J_{ij}, K_{ij} | 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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