Btam
The major issue in your input file is that the van der Waals radii has to be input in nm and not in angstrom
https://nwchemgit.github.io/index.php/Release65:ESP#Grid_specification
Here is the input file I am suggesting you to use
start MgMOF-74
title "MgMOF-74"
memory 50000 mb
geometry
C 8.64517792 17.24987852 15.31748901
O 7.77321624 17.91037618 14.93342122
O 9.51870827 16.58925147 15.70155680
Mg 7.88418289 20.67609980 14.51097681
end
basis #nosegment
* library 6-31+g*
end
charge 2
scf
uhf
singlet
direct
end
esp
recalculate
radius 6 0.170
radius 8 0.152
radius 12 0.072
end
task scf
task esp
|