CHEM 4660/5660

Final Exam Information

Spring 2008

The mid-term is scheduled for Tuesday, May 6 from 6:00 p.m.-8:50 p.m. 

The final exam 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!

Recall that we have covered (via notes and/or direct reading) Chapters 1-9, and Appendices A and B through the course of this semester.  We have also had additional reading in other texts which will also be included on the final exam.

Tentatively, the topics will include:

• ab initio methods

• configuration interaction

• perturbation theory

• coupled cluster methods

• semi-empirical methods

• molecular mechanics

• electron correlation methods

• electron correlation

• density functional theory

• functionals

• hybrid approaches

• G1, G2, G3

• CBS methods

• basis sets (different types, polarization functions, diffuse functions, . . .)

• correlation consistent basis sets

• CBS limit

• introduction to computational chemistry

• introduction to computational chemistry methods

• UNIX/Linux

• vi

• Born-Oppenheimer approximation

• SCF

• HF, RHF, UHF, ROHF

• 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 (computational 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

• finding transition states - opt=TS, QST2, QST3

• frequencies, frequency scaling

• meaning of one, two, three, . . . imaginary frequencies

• energies

• variational

• size-consistency

• population information, etc. (Mulliken population) - what does it mean? can you read the output?

• NBO analysis

• file transfer

• general method considerations (notes!)

• computational models - requirements for a model

• closed, open, virtual, unoccupied orbitals

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

• what are electronic structure methods?

• what are some of the methods useful/not useful for?

• very basic historical development

• Slater determinant

• ECP's and transition state modeling (from Dr. Cundari's talk)

• LCAO (linear combination of atomic orbitals)

• atomization energies, ionization potential, electron affinity, proton affinity

• enthalpy of reaction, thermochemistry

• what types of computers did we use?

• job file set-up - be able to run any type of job that we looked at this semester including z-matrix set-up, input commands on either gandalf or copper, file transfer for visualization, . . .

• IRC methods

• CIS, CASSCF

• BSSE (from Ravi's talk and class discussion;  if you missed this, then try the Encyclopedia of Computational Chemistry)

• modeling systems in solutions

• setting up, running, and evaluating calculations in a timely manner!

• use of gandalf and copper

• Reading material!