dummy charge for help
Clicked A Few Times
7:18:37 PM PDT - Mon, Mar 17th 2014
HELLO everyone, I have a geometry, h2O for example.
Geometry h20
O 1 1 1
H 0.5 0.5 0.7
H 0.1 0.1 0.3
end

I want the valence of O in the h2o is -1 . How do I set using the dummy charge?
If I set like
bqO 1 1 1 charge -1
H 0.5 0.5 0.7
H 0.1 0.1 0.3
end

basis
H library 6-31g
bqO library O 6-31g
end

right or not?
thank you .

Clicked A Few Times
5:23:51 PM PDT - Tue, Mar 18th 2014
who can help me?


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