Dear All,
I try to develop a bunch of new FF parameters by fitting MM energies
to QM energies. As first tests, I decided to fit the FF dihedral
parameters to data generated to the B3LYP/6-31+G**/HF/6-31G* &
MP2/6-31+G**//HF/6-31G* theory levels. Since my model is a little big,
I think I cannot afford MP4 energies.
In FF development and to get QM single point energy, what theory level
is the best, I mean for taking into account electron correlation: MP2
or B3LYP ?
I would answer MP2, however I was quite surprised to see that the
B3LYP energies are smaller than the MP2 ones.
Thank you, regards, Francois
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Received on Sun Jan 21 2007 - 06:07:37 PST
