Hi,
I'm sorry to previously place the question in General Section, it seems more fit here. Please respond.
I'm using NWChem to calculate DFT energy between 2 monomers. But, what am I supposed to do if I want to replace the 2 monomers with dummy atoms and calculate DFT energy ?
The code I was using to calculate DFT energy between 2 monomers is:
title 'bond_energy'
start dimer
geometry units angstrom
N 5.286 28.124 48.085
H 5.966 28.410 48.528
O 7.110 29.056 50.252
C 7.758 28.682 51.230
end
basis "ao basis"
* library 6-311+g*
bqN library N 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
dft
xc m06-2x
direct
grid fine
iterations 10000
end
bsse
mon first 1 2
mon second 3 4
end
task dft energy
Here, I'm trying to replace the H with dummy atom, no charge.
So, I wrote the following code:
title 'bond_energy'
start dimer
geometry units angstrom
N 5.286 28.124 48.085
bqH 5.966 28.410 48.528
O 7.110 29.056 50.252
C 7.758 28.682 51.230
end
basis "ao basis"
* library 6-311+g*
bqN library N 6-311+g*
bqH library H 6-311+g*
bqO library O 6-311+g*
bqC library C 6-311+g*
end
dft
odft
xc m06-2x
direct
grid fine
mult 2
iterations 10000
end
bsse
mon first 1 2
mult 2
mon second 3 4
end
task dft energy
However this gives me an error:
*********************************
* INPUT ERROR *
* please define bq+element name *
* in the geometry section *
* e.g. bqSi *
*********************************
I think I have mentioned "bqH" then why is this error ?
Is there something wrong with the code ?
Please suggest me a way out.
Thank you.
|