[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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