Multiwfn forum

mahisasur

Member

Registered: 2025-01-09

Posts: 2

Swapped surface minima and maxima of ESP?

Hello,

I have recently started using Multiwfn for ESP prediction to decide positions to systematically add additional atoms.
(Thanks for the amazing package!)

In test calculations, I added a single metal atom to an organic molecule at its global minimum of ESP.
For the first two addition steps, Multiwfn predicted the minima very well.
However, for the third step, I encountered a potential problem with the prediction where minima and maxima were swapped to each other, as shown in the attached image.
I wonder if this is an inevitable case or if there are some potential issues with the implementation.

For information, I am using Multiwfn ver 3.8, I generated a wfn file with Gaussian 16 and the following options were selected (option 12) - (option 0) to carry out a quantitative analysis.

Thank you very much!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Swapped surface minima and maxima of ESP?

You incorrectly labelled the minimum and maximum. The bluest color in the ESP map of GaussView corresponds to maximum rather than minimum.

mahisasur

Member

Registered: 2025-01-09

Posts: 2

Re: Swapped surface minima and maxima of ESP?

I am aware that the blue region is the maximum as the color index indicates. But Multiwfn identified that region as minima but not maxima.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Swapped surface minima and maxima of ESP?

Please double check the coordinate.
You can also plot ESP mapped molecular surface by Multiwfn+VMD (https://youtu.be/QFpDf_GimA0), by which you can identify the data more intuitively.