Unfortunately, this is not working.
1) Problem is that the program automatically moves the coordinates.
I solved it with words “nocenter noautosym”.
2) For the first time “task esp” gives the correct dipole moment, but in the second case (with the new geometry) both dipole and partial charges are greatly reduced.
In fact, the dipole moment should remain near the same by increasing the partial charges.
start nw
geometry nocenter noautosym
F 0.0 0.0 0.0883587
H 0.0 0.0 -0.8331587
end
basis spherical
* library aug-cc-pvdz
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
task esp
geometry nocenter noautosym
F 0.0 0.0 0.
H 0.0 0.0 -0.8331587
end
task esp
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