| Instructor | Professor Rainer Glaser |
| Office | 321 Chemistry Building |
| Telephone | (573) 882-0331 |
| [email protected] | |
| Chemistry 433 Course Web Site | http://www.missouri.edu/~chemrg/RG_T_WS98.html |
There will be 43 scheduled lectures which includes an
introduction (on the first day of class, Monday, January 12) and two
one-hour-exams. The following
course schedule is preliminary and I might lengthen or shorten parts of
the course as I see fit depending on feedback. This schedule
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 | 1/12 | The Great MO Freeze-Over | Weather Advisory | - |
| 2 | W | 1/14 | Introduction to Procedures & Activities | Syllabus et al. | - |
| 3 | F | 1/16 | Overview of Computational Chemistry | Overview | - |
| 4 | M | 1/19 | Martin Luther King | - | - |
| 5 | W | 1/21 | Potential Energy Surfaces 1: Features | PE Surfaces | - |
| 6 | F | 1/23 | Potential Energy Surfaces 2: Construction | PE Surfaces | - |
| 7 | M | 1/26 | Potential Energy Surfaces 3: Searching | PE Surfaces | Read JCE Article |
| 8 | W | 1/28 | QM Background 1: H psi = E psi | SCF Theory | - |
| 9 | F | 1/30 | QM Background 2: One-Electron Atom | SCF Theory | - |
| 10 | M | 2/2 | QM Background 3: Many-Electron Systems | SCF Theory | Work Calais p. 19-24. |
| 11 | W | 2/4 | SCF MO Theory 1: Hii, Jij, Kij | SCF Theory | - |
| 12 | F | 2/6 | SCF MO Theory 2: Hartree-Fock Eq. | SCF Theory | P1: Approval of Topic. |
| 13 | M | 2/9 | SCF MO Theory 3: Roothaan Eq. | SCF Theory | Work Calais p. 37-44. |
| 14 | W | 2/11 |
Examination No. 1 Dr. Glaser on Lecture Trip |
- | - |
| 15 | F | 2/13 | Dr. Glaser on Lecture Trip | - | - |
| 16 | M | 2/16 | SCF MO Theory 4: Examples | SCF Theory | P1: Submit by midnight! |
| 17 | W | 2/18 | Hueckel Mol. Orbital Theory 1 | HMO Theory | Work Calais p. 103-128 and HMO problem set. |
| 18 | F | 2/20 | HMO 2 | HMO Theory | P1: Posted! Cume on 2/21! |
| 19 | M | 2/23 | HMO 3 | HMO Theory | P1: Submit Answers. |
| 20 | W | 2/25 | HMO 4 | HMO Theory | P1: Pres. & Def. tonight! |
| 21 | F | 2/27 | Extended Hueckel Theory 1 | EHMO Theory | P1: Peer-Evals. by midnight! |
| 22 | M | 3/2 | Spring Break! | - | P1: Results posted! |
| 23 | W | 3/4 | Spring Break! | - | R & R |
| 24 | F | 3/6 | Spring Break! | - | R & R |
| 25 | M | 3/9 | EHMO 2 | EHMO Theory | - |
| 26 | W | 3/11 |
Quiz No. 1 EHMO 3: IRC Paths Organic |
EHMO Theory | - |
| 27 | F | 3/13 | EHMO 4: IRC Paths Organometallic | EHMO Theory | - |
| 28 | M | 3/16 | Semi-Empirical Theory 1: CNDO | Semi-emp. Theory | - |
| 29 | W | 3/18 | SE Theory 2: CNDO/1 & CNDO/2 | Semi-emp. Theory | P2: Topic Approval. |
| 30 | F | 3/20 | SE Theory 3: INDO & MNDO Multipoles | Semi-emp. Theory | Cume on 3/21! |
| 31 | M | 3/23 | SE Theory 4: MNDO Parameterization | Semi-emp. Theory | - |
| 32 | W | 3/25 | SE Theory 4: AM1 & PM3 Parameterizations | Semi-emp. Theory | Theoretical Model Dependency |
| 33 | F | 3/27 | SE Theory 5: Applications | Semi-emp. Theory | - |
| 34 | M | 3/30 | Dallas ACS Meeting | - | - |
| 35 | W | 4/1 | Dallas ACS Meeting | - | - |
| 36 | F | 4/3 | HF Theory 1: Basis Sets 1 | Basis Sets | Theor. Model Dep. continued |
| 37 | M | 4/6 | HF Theory 2: Basis Sets 2 | Basis Sets | - |
| 38 | W | 4/8 | Examination No. 2 | - | - |
| 39 | F | 4/10 | HF Theory 3: RHF, UHF, ROHF | - | P2: Submit by Monday midnight! |
| 40 | M | 4/13 | CI Theory 1: Dissociation | Post-HF | P2: Projects Posted! |
| 41 | W | 4/15 | CI Theory 2: Virtual Excitations | - | P2: Pres. & Def. on 4/16! |
| 42 | F | 4/17 | CI Theory 3: MCSCF, CI, MP | - | Cume on 4/18! |
| 43 | M | 4/20 |
Quiz No. 2 |
- | - |
| 44 | W | 4/22 | CI Theory 4: QCI & CC | - | P2: Pres. & Def. on 4/23! |
| 45 | F | 4/24 | CI Theory 5: G1 & G2 | - | P2: Peer-Evals. by midnight! |
| 46 | M | 4/27 | DFT 1 | - | P2: Results posted! |
| 47 | W | 4/29 | DFT 2 | - | - |
| - | F | 5/1 | STOP DAY | - | - |
| - | Tu | 5/5 | The Final Learning Experience Comprehensive and about current research from 3:30 - 5:30 pm. | - | - |
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