Re: [Pw_forum] H-bonding in DFT

[Giuseppe Mattioli]

Dear user
Please remember always to sign your post to this forum with name and  
scientific affiliation.

Your question is very general and very difficult, so that a general  
answer is impossible, and a detailed answer depends strongly on your  
system features and on your purposes.

I can therefore only suggest you that unless you are interested in  
very fine details a standard GGA functional should behave decently in  
describing H-bonds, provided that you combine the electrostatic  
interactions inscribed in the GGA description with one of the  
(semiempirical or ab initio) models that add long-range dispersion  
forces.
HTH
Giuseppe

Quoting ZARA NBSH :

> Dear all
>
> ​I would like to study the interaction between two organic molecules
> (contains C, H and O atoms).
> It seems that hydrogen-bonding between H and O atoms of different molecules
> play an important role.
>
> My question is that what is the best method to study this system?
> Could usual DFT (GGA for example blyp PP) have a correct prediction of this
> system?
>
> I really appreciate your help in advance.
>
> WBR
> -NN


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Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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[Pw_forum] H-bonding in DFT

[ZARA NBSH]

Dear all

​I would like to study the interaction between two organic molecules
(contains C, H and O atoms).
It seems that hydrogen-bonding between H and O atoms of different molecules
play an important role.

My question is that what is the best method to study this system?
Could usual DFT (GGA for example blyp PP) have a correct prediction of this
system?

I really appreciate your help in advance.

WBR
-NN
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