Electrostatic potential isocontour for a given electron density

[Nathan Keilbart]

Hello,

My colleague and I were looking through the source code in src/property/prp.F and came across these lines of code in regard to the electrostatic potential.

c
c     ----- electrostatic potential -----
c
      if(noelp.eq.0) call hnd_elpmap(rtdb,basis,geom)
c
c     ----- electrostatic potential on a specific electron density surface ---
c
      if(noelpiso.eq.0) call hnd_elpiso(rtdb,basis,geom)

c     ----- electric field -----

It appears to have an option to print out the electrostatic potential at a given electron density surface which is a feature we would like to use. We have checked the documentation at https://nwchemgit.github.io/ESP.html and https://nwchemgit.github.io/Properties.html but did not find a mention of this option. Is this still fully implemented and if so, what are the options that are needed to enable this feature? Thank you.

Nathan

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Nathan Keilbart, PhD

Postdoctoral Research Scientist, Quantum Simulations Group

Lawrence Livermore National Laboratory

(925) 423-6620

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[Edoardo Aprà]

From https://github.com/nwchemgit/nwchem/commit/f2a37de349d968925eddfa2f9022a21a08c2068a

Adds the ability to calculate a set of MEPs on a specific electron density isosurface.

This is an example to calculate the MEP on the 0.002 electon/bohr^3 surface.

The result will be in an unformatted CUBE.

property

  ESPISO iso 0.002 tol 0.00003

  grid pad 2.0 step 0.088 output espAtVdw.cube

end