Tentative Class Outline (Spring 2010):

DATE	TOPICS
JAN. 25	Introduction to computational chemistry Introduction to computational chemistry methods Introduction to Linux and vi; security issues
FEB. 1	Spartan GaussView
FEB. 8	Molecular mechanics z-matrices; ghost atoms Introduction to Gaussian 03; input and understanding output
FEB. 15	Semi-empirical methods Geometry optimization vs. single-point Visualization freeware Frequency calculations FTPing data; protecting data
FEB. 22	Ab initio methods; basis sets
MARCH 1	Electron correlation methods Mid-term review
MARCH 8	MID-TERM EXAM Electron correlation methods
MARCH 15	SPRING BREAK
MARCH 22	Advanced options Additional properties Selecting an appropriate model
MARCH 29	Density functional theory
APRIL 5	Advanced topics
APRIL 12	Advanced topics
APRIL 19	Topic presentation (5660)
APRIL 26	Article presentation (4660)
MAY 3	Advanced topics
MAY 5	Project due
MAY 10	FINAL EXAM

CHEM 5660 – Advanced Track

As a computational chemistry course has only been offered every 2-3 years in the department, for a number of you, your research program has enabled you to progress beyond many (most? all?) of the topics covered in the “introductory” hands-on portion of the course.   Thus, to provide you with a more meaningful class experience, after the general common topical lectures, you will be provided with a hands-on experience that is much more conducive to your experience level and your future as a computational chemist.

As a computational chemist, it is important to not only be able to run software programs and interpret the resulting output, it is also important to understand the theory behind the methods, to be able to understand/manipulate the codes if needed, and be up-to-date on computational architectures and how the architecture and new developments can impact different areas of computational chemistry. 

Advanced physical chemistry courses (e.g., physical chemistry core) were not a prerequisite for this course, and, thus, advanced theoretical treatment must be left for a (hopeful) future course, self-study, and perhaps also Wilson’s CHEM 6010 cumulative exam (for those in divisions other than physical chemistry, you are encouraged to consider this option as your “outside” exam to gain very important knowledge about the fundamentals of ab initio methods from a theoretical perspective, which also aids in building core knowledge critical to understanding many computational methods and how they work).

Thus, in this hands-on alternative, we will focus upon a number of topics including building knowledge about coding including the development and interpretation of codes; computer architecture; and some new/more advanced methods. 

CHEM 5660 – Advanced Track Survey

1.   How much experience do you have with approaches such as python, perl, or awk?   What have you done/programmed with any of these approaches?

2.   Have you had a course in Fortran, C, or C++, or have you learned any of these languages on your own?    If so, have you had experience debugging codes?   Have you written a substantial number of programs?   If so, for what?

3.   Have you utilized Mathematica?    If so, what have you done utilizing the software package?

4.   How familiar are you with modern computer architectures?   (e.g., do you have significant knowledge about multi-core, shared memory versus distributed memory, myrinet, gigabit backbone,  GPU’s. . ., and their impact (or potential impact) upon computational chemistry methods?)

5.   As UNT has such a heavy emphasis on electronic structure within the computational chemistry program,  how well versed do you feel you are in regards to continually evolving methodologies (e.g., various families of coupled cluster methods, new functionals,  new forms of multi-reference techniques, . . .)?