Be able to discuss the fundamental differences between molecular mechanics calculations and molecular orbital calculations, focusing on the theory and assumptions behind each method.

Know the typical components of the "steric energy" as calculated by molecular mechanics programs. Know how some of these are formulated (i.e., know a typical formula used to calculate these components of the steric energy.)

Know the molecular properties calculated by molecular mechanics methods and by molecular orbital methods. Know which properties can not be calculated by molecular mechanics methods.

Know several advantages (successes) of molecular mechanics and several limitations of molecular mechanics.

Be able to discuss why the global minimum energy structure is not always the most meaningful one to study.

Be able to list and discuss briefly three assumptions employed in the Hartree-Fock molecular orbital method to allow an approximate solution to the Schrödinger equation.

What are some differences between the AM1 and the PM3 semi-empirical methods?

Be able to discuss what is meant by "electron correlation." Name two correlated methods. What are advantages of using a correlated method? What are disadvantages?

Be able to describe briefly what is meant by each letter or symbol in the 3-21++G(d,p) (or some other similarly described) basis set.

What is meant by "spin multiplicity?" What is the value of the spin multiplicity of most organic molecules?

Why is the equilibrium bond length of a structure as determined by molecular orbital calculation not necessarily the same value as the bond length measured experimentally?

What specific type of subroutine (within an ab initio calculation) must be performed in order to obtain a molecule’s entropy, enthalpy, free energy, and zero point energy?

What is meant by zero point energy?

Define log P.

What values in the output file must one use (and how would they be used) to estimate a UV-Vis spectrum?

How do you go about estimating the frequency of an IR absorption for a particular bond vibration?