Hi!
I read in the manual, that it is in principle possible to calculate electrostatic potentials with turbomole (even on different levels, like ricc2, dft etc.). What you need to do is: insert "$pointval pot" into control and start the program. The manual tells me, that the output files are termed tp.plt, sp.plt etc. That works fine, I now have coord.xyz as well as tp.plt for gopenmole.
Now I switch to gopenmole, read my coord.xyz file and go on to get my picture of the electrostatic potential. What I need is a mapped surface, i.e. all colours for positive and negative regions for the electrostatic potential.
Well I went through the demo/manual of gopenmole to find out, how to do this. I used the instructions in the manual of gopenmole "4.1 Mapping of a contour on a surface" and tried that out. It works fine with the demo. But within the demo I use the coord file, the total density as well as one orbital for everything. If I do the calculation for the elec. pot. I have only the output file tp.plt.Is that the electrostatic potential which should be mapped on the total density? Or vice versa? Whatever I try I don't get what I need. So how do I get the mapped picture of the electrostatic potential?
Has anyone experience with this?
Best regards
Johannes Pfister
