Calculation of chemical reaction energies using the AM05 density functional

Details Calculation of chemical reaction energies using the AM05 density functional Calculation of chemical reaction energies using the AM05 density functional

2009-08-12

arxiv.org/abs/0908.1744v3

Physics

Chemical Physics

Scientific paper

We present results that compare the accuracy of the AM05 density functional to a set of chemical reaction energies. The reactions were generated from the singlet species in the well-known G2 test suite. Our results show that, in general, the AM05 functional performs nearly as well as the other "pure" density functionals, but none of these perform as well as the hybrid B3LYP functional. These results are nonetheless encouraging because the AM05 functional arises from very simple assumptions, and does not require the calculation of the Hartree-Fock exchange integrals.

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