Hi.
I am trying to calculate the interaction energy between two monomers connecting with NH---OC. My following code is giving an energy value of 0.047Hartree or ~25kcal/mol, seems impossible for electrostatic interaction.
title 'r_Hb_e'
start dimer
geometry units angstrom
C 2.965 23.359 58.764
C 1.892 22.522 58.067
O 2.178 21.539 57.399
C 3.074 22.934 60.212
C 4.384 23.352 60.901
N 4.641 24.608 61.248
C 5.423 22.607 61.249
C 5.863 24.629 61.854
N 6.338 23.431 61.871
H 3.814 23.193 58.326
H 6.286 25.383 62.197
H 5.515 21.694 61.097
H 4.129 25.286 61.117
H 2.989 21.969 60.262
H 2.328 23.310 60.705
N 2.739 24.753 58.631
H 2.603 25.170 59.371
O 2.533 26.305 61.093
C 2.375 27.069 62.059
N 0.276 24.751 62.891
C 0.008 26.050 62.356
C -0.203 26.009 60.830
O -0.082 24.982 60.186
C 1.059 27.102 62.775
O 3.249 27.900 62.464
H 1.049 24.613 63.117
H -0.829 26.341 62.751
H 0.671 27.982 62.652
H 1.229 26.997 63.724
end
basis "ao basis"
* library 6-31G
bqN library N 6-31G
bqH library H 6-31G
bqO library O 6-31G
bqC library C 6-31G
end
dft
odft
mult 2
xc pbe0
direct
iterations 1000
end
bsse
mon first 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
mon second 18 19 20 21 22 23 24 25 26 27 28 29 mult 2
end
task dft energy
Can't diagnose the reason for such high energy output.
Any suggestion would be highly appreciated.
Thank you.
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