We are testing and comparing
outputs obtained from Jaguar and Gaussian03 suites. We have determined
that the geometries obtained by optimizing with either program are almost
identical. However, the energies differ significantly.
The things we have done so far to
try to narrow down the reason for the discrepancies in the energies
are:
1)
Compared different methods (i.e.,
HF vs B3LYP) and regardless of the method the energy difference remains
suggesting that the error is not dependent on DFT or ab initio
methods
2)
Compared basis sets (i.e.,
6-31G(d), 6-311+G(3df,3pd)) although Jaguar uses pseudospectral method on the
smaller basis set it uses analytic for the larger basis set. Suggesting
that the error is not dependent on either analytic or pseudospectral
methods.
3)
Compared the definition of the
basis sets (i.e., comparing basis set libraries) and these are identical
between Jaguar and Gaussian
4)
Compared using 6D and 5D orbitals
and still the difference remains.
Any assistance in determining the
source of the difference in energies would be greatly
appreaciated.
Ken
Hunter