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Authors:  Marcel Swart, Miquel Solàb and F. Matthias Bickelhaupta
Abstract:
Several recent studies (J. Phys. Chem. A 2004, 108, 5479; J. Comput. Chem. 2007, 28, 2431)
have shown impressive results when replacing the non-empirical PBE density functional by
the empirical OPBE or OLYP functionals, i.e. replacing the PBE exchange functional by
Handy and Cohen’s OPTX functional. To investigate the origin of the improvements, we have
placed constraints from the non-empirical PBE exchange functional on the empirical OPTX
exchange functional, and tested the performance of the resulting constrained functionals for
several characteristic chemical properties. The performance of the new functionals is tested
for a number of standard benchmark tests, such as the atomization energies of the G2 set,
accuracy of geometries for small molecules, atomic exchange energies, and proton affinities
of anionic and neutral molecules. Furthermore, the new functionals are tested against a
benchmark set of nucleophilic substitution SN2 reactions, for which we have recently
compared DFT with high-level coupled cluster CCSD(T) data (J. Comput. Chem. 2007, 28,
1551). Our study makes clear that the performance depends critically on the number of
constraints, and on the reference data to which the constrained functionals are optimized. For
each of these properties studied, there is at least one functional that performs very well.
Although a new promising functional (MLffOLYP) emerged from the set of constrained
functionals that approaches coupled-cluster accuracy for geometries and performs very well
for the energy profile of SN2 reactions, there is no one of the newly constructed functionals
that performs equally well for all properties. 


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