ORGLIST: dft question

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From: Nicola Catozzi (ctzncl$##$unife.it)
Date: Tue Feb 01 2005 - 07:15:55 EST


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

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.

Now I'm using b3lyp but it under estimate that kind of forces in my
experiments..

 

By

Nicola




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