CHEM 4660/5660

Mid-term information

Spring 2008

The mid-term is scheduled for Tuesday, March 4 at 6:00 p.m.

(NOTE THE DATE CHANGE FROM THE SYLLABUS GIVEN IN CLASS!!!)

The mid-term will cover all course notes,  material covered in class, and all assigned reading with the exception of:

Reading* - Read Chapter 1 entitled "The Development of Computational Chemistry in the United States" by John D. Bolcer and Robert B. Herman, from a book entitled "Reviews in Computational Chemistry", Ed. Kenny B. Lipkowitz and Donald B. Boyd, v. 5 (VCH Publishers, New York, 1994). 

You will not be tested on the above book chapter!

Tentatively, the topics will include:

• ab initio methods

• semi-empirical methods

• molecular mechanics

• basis sets

• introduction to computational chemistry

• introduction to computational chemistry methods

• UNIX/Linux

• vi

• Born-Oppenheimer approximation

• SCF

• HF

• questions handed out to accompany reading material

• what are some of the types of ab initio approaches, semi-empirical approaches, and molecular mechanics approaches? what are the names of these approaches?  how do they differ (in general terms)?

• what are some of limitations of the methods?

• reliability?

• scaling?

• examples of uses?

• what are the foundations of the different methods?

• components of force field energy?

• semi-empirical parameterization

• advantages and disadvantages?

• Gaussian input, output,  and job runs

• geometry optimization versus single point

• frequencies

• energies

• population information, etc.

• file transfer

• general method considerations (notes!)

• computational models - requirements for a model

• what are we trying to solve in electronic structure methods?

• what are electronic structure methods?

• very basic historical development

• Slater determinant

• LCAO (linear combination of atomic orbitals)

• Reading material!