MP2 charges


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  • Guest -
6:06:01 AM PST - Tue, Jan 24th 2012
Did not work. With "task MP2 gradient" and "task scf energy" the result is the same.

Quote:Bert Jan 23rd 9:38 pm
Try "task mp2 gradient".

Bert




charge 0

geometry 
O    0 0 -0.1166268   

H    -0.75940716 0 0.4665072  

H    0.75940716 0 0.4665072
end

basis cartesian
* library 6-31+G*
end

esp 
recalculate 

probe   0.07

range   0.3

factor  1

spacing 0.02
end

mp2 
tight 

freeze atomic
end

task MP2 gradient
task esp