Hi,
I'm trying to calculate the bsse energy between 2 monomers (NH---OC). But I also want to include some other other atoms(with Cartesian coordinates) in the calculation environment. I have tried the following code to achieve this thing:
start dimer
geometry units angstrom
#symmetry c1
C 17.568 22.304 3.171
O 16.649 22.179 3.981
H 15.136 20.889 3.608
N 14.682 19.989 3.574
C 16.197 23.789 1.843 #extra atom
N 17.430 23.048 2.052 #extra atom
C 18.915 21.622 3.425 #extra atom
C 16.265 19.154 5.205 #extra atom
C 14.806 19.108 4.719 #extra atom
C 13.987 19.660 2.469 #extra atom
H 15.110 21.336 7.906 #extra atom
end
basis "ao basis"
* library 6-31+g*
bqN library N 6-31+g*
bqH library H 6-31+g*
bqO library O 6-31+g*
bqC library C 6-31+g*
end
dft
xc m06-2X
direct
grid medium
#convergence energy 1e-8
iterations 5000
end
bsse
mon first 1 2
mon second 3 4 5 6 7 8 9 10 11
end
task dft energy
This code however gave some unusual energy values as 100kcal/mol but ran without error !
My question is:
In such scenario, when I need to include more atom is it the correct directive to follow ?
|