I use Gaussian 09 and Turbomole to do a same calculation (B3-LYP/6-311G) for a same molecule. But the results are not same, Turbomole shows
SCF total energy = -772.16125945927, while Gaussian shows
SCF Done E(UB3LYP) = -772.402241773, no UHF energy shows. I use UB3-LYP in Gaussian, while in Turbomole cannot specify that.
I use TmoleX to create the input file for Turbomole. It does not have
RB3LYP in the method part, I can only select
DFT > B3LYP as my method. In previous part for molecular attributes, I can select
multiplicity: UHF, then generate MOs.
The input file of Gaussian is very simple:
UB3LYP/6-311g followed by cartesian coordinates of the molecule.
The energy is not the same in both of these cases. What causes the different results?