Hi,
I'm using NWChem to calculate DFT energy between 2 monomers. But, If I wish to replace 1 monomer with a set of dummy atoms with neutral charge then how am I supposed to do it in Nwchem-6.5.
Please give me some suggestions regarding the issue.
The code I was using to calculate DFT energy between 2 monomers is:
title 'bond_energy'
memory total 61440 mb #Specifying maximum memory here 60gb...
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
N 26.101 41.603 7.814
H 22.139 43.021 7.163
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 5 6
end
task dft energy
Here, I'm trying to replace 1, 2,3,4 with dummy atoms (the first 4 atoms).
Please help me out here with the code.
Thank you.
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