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#1 Re: Multiwfn and wavefunction analysis ? Swapped surface minima and maxima of ESP? ? 2025-01-09 20:58:59
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.
#2 Multiwfn and wavefunction analysis ? Swapped surface minima and maxima of ESP? ? 2025-01-09 19:26:11
- mahisasur
- Replies: 3
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!
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