[molpro-user] Electrostatic potentials in a Cube File
Dr. Seth Olsen
s.olsen1 at uq.edu.au
Wed Nov 30 05:01:28 GMT 2005
Hi Molpro-Users,
Just in case anyone has done any work on this since last I asked about
it, has anyone succeeded in getting the CUBE directive to write out the
electrostatic potential on a grid? I've tried various permutations like
cube,$filename;potential;density,$rec
cube,$filename;density,$rec;potential
cube,$filename;potential,$rec
where $rec is the density record of interest and $filename is the cube
filename. I have had no luck so far. Has anyone fared better?
Cheers,
Seth
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