In JMol I can map MEP over the density matrix
isosurface furansp.eldens.cube map furansp_mep.cube
To get something like this:
However, AFAIK, you cannot increase “quality” of the isosurface (smoothness). Avogadro2 renders Electrostatic Potentials in a much more pleasant way:
But is there a way to feed it the values from calculations and not use approximations?
There seems to be some option file-related, but it’s uninformative as of now
At the moment if you read in an ESP cube, I’m not sure it tags the cube as ESP.
It won’t be too hard to map cubes from files as properties to color - there just wasn’t enough time over the summer for @aerkiaga to do that.
As a few other posts have indicated, the Surfaces dialog needs some thorough refinement (e.g., the empty menu).
In addition to the public archives of Jmol user mailing list (and the possibility to address a new question, [email protected]), the documentation about surfaces in general yields examples of MEP (entries 8, 9, 10) with the syntax (on Jmol’s console) of e.g.,
load C6H6.smol;moveto 1.0 { -962 -235 -141 56.81}
isosurface resolution 6 molecular map mep
By resolution 6, there is an example that (to some degree) the tesselation of the surface s adjustable. Of course, the more triangles to define, the more work for the program.
One part of @aerkiaga work this summer was to add mesh smoothing. So you don’t always need a higher resolution. Some minimal smoothing usually works better and faster than an increased resolution.