Simply change the geometry to what you want after the MP2 gradient calculation. Don't know what the results mean, but you can do it. See below for a couple of options.
Bert
start nw
geometry
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.8331587
end
basis spherical
* library aug-cc-pvtz
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nw.mp2nos
geometry
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.5000000
end
task esp
geometry
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.8331587
X 0.0 0.0 -0.5000000
end
task esp
Quote:P99 Sep 26th 3:10 pmQuote:Bert Sep 24th 4:27 pmIf I understand you correctly, what you are trying to do is to calculate the potential on a grid as a result of the (in the example) HF molecule and then find the partial charges at different points away from the atom centers, that still mimics the potential on that grid (which is the purpose of the ESP fitting code).
Yes
Quote:Bert I can see what youw ant to do used in for example replacing multiple atoms, each with partial charges, with one to do coarse-graining in MD.
No. No replacement.
I just want to change the position of the second point (H) during partial charges fitting. |