Subject: dft question on sugar

From: Nicola Catozzi <ctzncl /a\ unife.it>
Date: Wed, 02 Feb 2005 11:09:08 +0200

Hi I want to know if there are someone expert in DFT calculation methods on
carbohydrates? 

My question is: which  is or which are the best functionals for dft that
describe correctly hydrogen bond and weak interaction like van der walls
etc
in sugar moieties?

Now I9m using b3lyp but it under estimate that kind of forces in my
experiments...while hf overestimate these effects.
 
thanks

By 

Nicola  
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*  Dott. Nicola Catozzi                              *
*  Department of Chemistry - University of Ferrara   *
*  Via Borsari, 46 - 44100 Ferrara (Italy)           *
*  Tel. +39.0532291177; Fax +39.0532291167           *
*  E-mail  ctzncl /a\ unife.it                           *
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