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   Next: References Up: No Title Previous: Proton Affinities
Concluding Remarks
We have shown that the DFT methodology is a good candidate for routine
calculations of proton affinities. However, it is evident that the
nonlocal gradient corrections have to be used to correctly estimate the
change in electronic energy of protonation. The results obtained with
Becke-Perdew corrections applied perturbationally or in a self-consistent
manner are of MP2 quality but require much less computation. Moreover,
since DFT methods scale formally with molecular size as Acknowledgment: Authors are grateful for the Ohio Supercomputer Center grant of computer time which made these calculations possible. JKL, RAH and DDM appreciate the support of National Institutes of General Medical Sciences, GM 29358.
Computational Chemistry Thu Oct 30 00:15:06 EST 1997 |
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| Modified: Thu Oct 30 17:00:00 1997 GMT |
| Page accessed 2274 times since Thu Jun 10 06:41:32 1999 GMT |
(compared
to 
for MP2 ab initio approach) they can be applied to much larger
molecules.