Yes. Sorry if I'm not clear enough. I do not know how to do it in nwchem.
I have calculated the NH CO interaction energy. (E)
Now I want to declare H atom a dummy and calculate energy of the cluster/group. (Ed)
Will this code help?
title 'bond_energy'
start dimer
geometry units angstrom
N 45.299 45.201 9.310
bqH 44.989 45.977 9.108
O 43.891 47.384 8.180
C 43.424 48.511 7.918
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 medium
mult 2
#convergence energy 1e-8
iterations 5000
end
task dft energy
The energy comes as:
Total DFT energy = -167.761723617509
One electron energy = -299.695469396600
Coulomb energy = 116.058018632894
Exchange-Corr. energy = -20.428990485658
Nuclear repulsion energy = 36.304717631855
Numeric. integr. density = 20.999999626383
Total iterative time = 10.6s
Is this represent the energy of NCO group where H is a dummy ? I'm unsure about the calculation please comment.
Thank you
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