[Pw_forum] H-bonding in DFT

ZARA NBSH z.nrbsh at gmail.com
Wed Jun 29 12:29:07 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
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