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How can I add a point charge near the molecules in QM calculation

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How can I add a point charge near the molecules in QM calculation?

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, There are a couple of ways to do this.

1.
geometry units angstrom noautoz nocenter noprint noautosym
O     0     0     0
Ni 0 0 2.1
Ni 0 0 -2.1
symmetry c2v
end

bq
+2    0     2.1   0.0
+2 0 -2.1 0.0
+2 2.1 0.0 0.0
+2 -2.1 0.0 0.0
-2 0 2.1 2.1
-2 0 -2.1 2.1
-2 2.1 0 2.1
-2 -2.1 0 2.1
-2 0 0 4.2
-2 0 2.1 -2.1
-2 0 -2.1 -2.1
-2 2.1 0 -2.1
-2 -2.1 0 -2.1
-2 0 0 -4.2
end


2. put the bq information in a separate file called bq_charges (this is available in the latest version)

bq
 load bq_charges
end

the format for the bq_charges file is like a xyz file

x y z charge

Let me know if there are issues.

Best,
-Niri
niri.govind@pnnl.gov


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