Multiwfn forum

mboraghi

Member

Registered: 2022-08-05

Posts: 3

Problem in plotting ESP

Hello,

We were trying to plot ESP map of a metal complex. Since our complex is huge, once we tried to run it with the batch file it disappeared after a second. So, we ran it manually. and we transfer the density1.cub and ESP1.cub files manually to the VMD folder.

We ran the VMD by the iso command the map was plotted, but it was only red color instead of grid. Could you please suggest any solution to us?
Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Problem in plotting ESP

If your metal complex is a cation, the ESP must be positive everywhere on vdW surface.
If your system is neutral, it seems that your ESP1.cub file is problematic.

mboraghi

Member

Registered: 2022-08-05

Posts: 3

Re: Problem in plotting ESP

Thank you for your suggestions.

Our complex has one pt that is connected to 3 N atoms and 1 Cl. There is a variety of atoms are connected with varying electronegativity, and the overall charge of our complex is zero (neutral).

The problem might be the ESP.cube file as you suggested. Since the complex file was huge, I ran it in multiwfn manually. Following the numbers that are written in the ESPiso text. first, density. cube file was generated and then totesp. cube file was generated. Is this totesp.cube different from ESP.cube? and is there any way if we can fix it?

Thank you so much for your time.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Problem in plotting ESP

totesp.cub is essentially ESP.cub. As you can see from script, the latter is just renamed file of the former.

It is best to compress your wavefunction file and then send to me via E-mail, I will check.