That is because it picked up the SCF movecs file as ESP doesn't recognize the mp2nos file by default. try the following input deck.
Notes:
1. I set start so I know the prefix for the output files, i.e. h2o.movecs and h2o.mp2nos
2. I set 'set "esp:input vectors" h2o.mp2nos ' to tell the esp module to use h2o.mp2nos as the vectors file for its calculations.
Bert
start h2o
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
set "esp:input vectors" h2o.mp2nos
task esp
[QUOTE= Jan 24th 1:06 pm]Did not work. With "task MP2 gradient" and "task scf energy" the result is the same.
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
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