[CHM 331] Correction on Geometry Optimization Gaussian Module

[Andrew J. Pounds]

Students -- in the Gaussian Capsule related to geomety optimization 
there is a reference to the B88-LYP/DZVP method and basis set. While 
with some work we could coerce Gaussian into doing this calculation, it 
is not one of the standard options.  In fact B88-LYP/DZVP is VERY close 
t the B3LYP/6-31G(d) method and is a standard method in other quantum 
chemistry programs.   I think that when the folks at Shodor were 
building these exercises that they just forgot to change this method and 
basis set reference to the standard one found in Gaussian.

The earlier part of the problem requested that the calculation be done 
using the B3LYP/6-31G(d) method and basis -- I recommend you simply 
replace the B88-LYP/DZVP with B3LYP/6-31G(d) in the assignment.

-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj