[Pw_forum] Fwd: H-bonding in DFT

ZARA NBSH z.nrbsh at gmail.com
Tue Jun 28 17:27:36 CEST 2016


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160628/82523ba1/attachment.html>


More information about the users mailing list