Dear Jyotirmoy,
In your mail you have mentioned that you have chosen C6 parameters for
carbon-nitrogen interaction to be 60.710, which is the C6 parameter of
carbon atom. I want to know why you did not choose C6 as : (C6 of carbon *
C6 of nitrogen)sqrt2. If you read Grimme's 2006 paper you can fi
2016-06-14 12:30 GMT+02:00 Jyotirmoy Deb :
> Dear SIESTA users,
> I want to do Van der waals dispersion correction using SIESTA. I have used
> a dispersion potential of Grimme type as suggested in Grimme's paper (J.
> Comput. Chem. Vol 27, 1787-1799 (2006)). My system is a carbon nanotube and
> ni
Dear SIESTA users,
I want to do Van der waals dispersion correction using SIESTA. I have used
a dispersion potential of Grimme type as suggested in Grimme's paper (J.
Comput. Chem. Vol 27, 1787-1799 (2006)). My system is a carbon nanotube and
nitrogen molecule is confined within it. I have prepared
