This is the input for calculating the interaction energy between the monomers NH and CO
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
odft
xc m06-2x
direct
grid fine
iterations 10000
end
bsse
mon first 1 2
mon second 3 4
end
task dft energy
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