How to plot Electrostatic Potential?

[icamps]

Hello,

I wonder how can I plot the electrostatic potential calculated with xTB.

I have three files: cosmo, dat and profile but don't know how to play with them.

Thanks in advance.

Camps

[awvwgk]

Could you provide some information on the calculation you performed here, like the command line options or the detailed input file?

For the ESP calculation the output is usually on a Lebedev angular grid rather than on a cube grid due to the computational costs associated with the ESP calculation, the dat file contains the positions of the surface elements and the ESP value and would be the most useful output for visualization.

[icamps]

@awvwgk I just used the following:

Command line: xtb --input in_xtb.inp Glifosato.xyz --molden --pop
Input file in_xtb.inp:

$scc
   temp=0
$write
   output file=properties.out
   json=true
   esp=true
   density=true
   spin population=true
   spin density=true
   mos=true
   wiberg=true
   charges=true
   mulliken=false

[giberger]

Hello everyone,

I have the exact same question, so digging out this old thread 🤓

How to plot the esp with the dat and cosmo files?

Thanks a lot
Gilles