Subject: Hydrogen Bonds with DFT / GGA

From: Didier MATHIEU <[email-masked]>
Date: Mon, 25 Jan 1999 15:47:31 +0000

Hello everybody,

I have carried out some calculations of energetic data for molecules
including nitroaromatics with gradient-corrected DFT functionals,
especially Becke-Perdew86. 
The results are satisfactory excepted for tri-amino-trinitro-benzene,
the only molecule in my dataset showing intramolecular hydrogen bond.
I read somewhere that DFT was not very good at describing hydrogen
bonds.
I wonder if anybody can provide me some details about this subject, i.e.
performance of DFT with regard to hydrogen bonds.

Thank you.
Regards

-- 
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85