From NWChem
Viewed 192 times, With a total of 1 Posts
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| 6:13:00 PM PST - Mon, Jan 16th 2012 |
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| How can I add a point charge near the molecules in QM calculation?
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 74
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| 9:57:54 PM PST - Wed, Jan 18th 2012 |
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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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