[CHM 331] Computational Chemistry Capsule -- Exercise 3

[Andrew J. Pounds]

  Some of you are going to be surprised when you do the first part of 
the exercise and see how poor the semiempirical PM3 method performs on 
that particular question.   That is kind of the point.  You choose 
different computational methods and models to answer the question at 
hand.  The "years of training" for theoreticians often involves courses 
of study in which they have to study many different reactions using a 
myriad of methods and tools so they can learn when to use them 
appropriately.

In grad school I was often accused by my mentors of using tools that 
were "overkill" because I wanted to be sure.  I can hear Ray Borkman now 
-- "Pounds is cracking walnuts again with an anvil and a sledgehammer."


-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627