Hi,
I am trying to calculate interaction energy of two monomers using BSSE protocol.
I am following http://nwchemgit.github.io/index.php/Top-level#TASK_Directive_for_BSSE_calculations instructions.
I'm using:
start Histidine-Aspertate_dimer
geometry units angstrom
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
end
basis "ao basis"
N library 6-311g
H library 6-311g
O library 6-311g
C library 6-311g
bqN library N 6-311g
bqH library H 6-311g
bqO library O 6-311g
bqC library C 6-311g
end
dft
xc pbe0
direct
iterations 1000
end
bsse
mon first 1 2
mon second 3 4
end
task dft energy
This code is working fine. But I need to perform this BSSE operation in presence of few other N, C, O atoms nearby.
If you could please suggest me how can I perform this.
What is the BSSE directive should be in that case ?? Can't find anything useful in Nwchem Documentation. !!
thank you.
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