Schedule, Chemistry 8330, Fall 2016
First Posted: May 31, 2016. Last Update: Oct. 27, 2016.

There are 43 scheduled meetings in 15 weeks (not counting TG-Break), 13 meetings will involve online activities in the Computer Laboratory (every Friday beginning in Week #1; 8/26 - 11/11), 8 meetings for project presentations (11/14 - 12/7), and 22 meetings will be employed for lectures on content and assignment context definition.

Nr. Day Date Theme Resource / Software Start of Assign. Start of Review
Week 1: Hartree-Fock Theory
1 M 8/22 Introductions, Course Website, Syllabus, Course Organization,...
2 W 8/24 Hartree-Fock Theory: SE, Varitional Method, Hii, Jij & Kij
3 F 8/26 CCL: GaussView & G09W Basics GV, G09W
Week 2: Geometry Definition: Cartesian & Internal
4 M 8/29 Hartree-Fock Theory: SE, Varitional Method, Hii, Jij & Kij
5 W 8/31 Cart. & Internal Coords. Z-matrix. PES Scan.
6 F 9/2 CCL: Assignment 1 GV, G09W A01
Week 3: Geometry Definition and File Formats
M 9/5 LABOR DAY HOLIDAY
7 W 9/7 File Formats (CIF, PDB), Redundant Coordinates Scans R01
8 F 9/9 CCL: Assignment 2 Mercury CIF PDB A02
Week 4: Running on Lewis3
9 M 9/12 Hartree-Fock Theory
10 W 9/14 Assignments A03 and A04
11 F 9/16 CCL: Running on the RCSS Teaching Cluster (Manual) G09@Lewis3 A02 cont.
Week 5: Basis Sets: Exponents and Contraction Coefficients
12 M 9/19 Hydrogen Orbitals, Slater Orbitals, and Gaussian-Type Orbitals.
13 W 9/21 Augmentation, Modification, General Basis Sets. R02
14 F 9/23 CCL: Assignment 3 Basis Set Exchange A03
Week 6: Molecular Orbitals & Configuration Interaction (CI) Methods
15 M 9/26 MOs, Enumerization, Eigenvalues, Active Space formchk
16 W 9/28 MOs, Visualization, G09 Utilities cubegen R03
17 F 9/30 CCL: Assignment 4 A04
Week 7: Vibrations, Spectroscopy & Thermochemistry
18 M 10/3 Electron Correlation Methods: CIS, CID, CISD, CCSD(T), MPx
19 W 10/5 Internal Motions, IR and Raman Spectroscopy, Gas-Phase Thermochemistry R04
20 F 10/7 CCL: Assignment 5 A05
Week 8: Properties & Visualization (ED, SD, Populations, Moments, ESP, NMR)
21 M 10/10 ED, ESI, Populations, Moments.
22 W 10/12 SD, EPR, NMR. R05
23 F 10/12 CCL: Assignment 6 A06
Week 9: Solvation Methods (explicit & SCRF). Multi-Level Methods
24 M 10/17 Solvation Methods.
25 W 10/19 Multi-Level Methods. R06
26 F 10/21 CCL: Assignment 7 A07
Week 10: Semi-empirial Methods and Layer Methods
(W-F: ACS Midwest Meeting)
27 M 10/24 Semi-empirical Methods: AM1, PM3
28 W 10/26 Layer Methods: ONIOM R07
29 F 10/28 CCL: Assignment 8 A08
Week 11: Project Proposal with Preliminary Results - Begin
30 M 10/31 Discussion of A09, A10, and R10.
31 W 11/2 Conversation about Possible Proposal Topics. R08
32 F 11/4 CCL: Assignment 9, 1/2: Specific Aims, Cast & PESA A09
Week 12: Project Proposal with Preliminary Results - Continue
33 M 11/7 Density Functional Methods
34 W 11/9 Conversation about Specific Aims and Preliminary Results. R09-IR
35 F 11/11 CCL: Assignment 10, 2/2: Properties & Proposals A10 R09-PR
Week 13: Project Proposal with Preliminary Results - Finish & Polish
36 M 11/14 Discussion of A11 and A12.
37 W 11/16 Conversation about A10 Drafts. R10-IR
38 F 11/18 CCL: Assignments 11 and 12 Powerpoint A11 & A12 R10-PR
Week 14: Thanksgiving Break
M 11/21 THANKSGIVING BREAK
W 11/23 THANKSGIVING BREAK -- R10 reviews due today
F 11/25 THANKSGIVING BREAK -- R10 reviews returned to authors
Week 15: A11 Research Proposal Presentations 1
39 M 11/28 Nureshan; Kathy Robert, Chair R11
40 W 11/30 Soma & Jason Amir, Chair R11
41 F 12/2 Amir & Andrea Jason, Chair R11
Week 16: A11 Research Proposal Presentations 2
42 M 12/5 Robert & Andrew Kathy, Chair R11
43 W 12/7 EP & MA Andrea, Chair R11
R 12/8 No meeting. A12 submissions due by 2 pm. R12
F 12/9 READING DAY R12 returned