Dear all,
I would like to study the interaction between 2 organic molecules (contains
O, H, and C atoms).
As the first step I relax
ed
the structure
(
using
dft-input= 'vdw-df' )
.
Using vdw-df we should use rev-pbe pseudopotential but
it seems that my results from blyp+vdw-df is better
Dear all,
I would like to study the interaction between 2 organic molecules (contains
O, H, and C atoms).
I calculate vdw forces with vdw-df algorithm which should be used rev-pbe
pseudopotential but it seems that my results by blyp+vdw-df is better that
revpbe+vdw-df.
Can we use blyp pseudopotent
