Geometry
bq 1.0 0.5 0.0 charge 0.2
O 1.1 0.5 0.0
H 2.1 0.5 0.5
H 2.1 0.5 -0.5
end
bq is not an atom but a point charge with the charge you can define.
Bert
Quote:P99 Feb 10th 7:30 amWe do not need to calculate the electron density, or to do anything in the quantum part of the program.
All we need is allow user to specify points for the partial charges, but does not put them on nuclei automatically. |