This question involves many technique points, I will explain in turn below.

* Multiwfn is able to plot ESP 2D map in any plane, including the plane you mentioned, see Section 4.4.4 of Multiwfn manual for example, and the grid data of the entire plane can be exported to a .txt file in the post-processing menu.

* Multiwfn is unable to directly plot 2D map in the plane for a real space function only within vdW surface projection region, however there is workaround. You can use Multiwfn to generate an image file of 2D map of ESP in the entire plane that 3.25 Å from the molecule, and generate an image file representing vdW surface in the molecular plane (i.e. rho=0.001 a.u. contour line. See the bold blue line in the example in Section 4.4.4). Then, use photoshop or AI tool (gemini, etc.) to remove content of the first map that outside the contour line of the second map.

* I don't know how ESPmin and ESPmax were exactly defined in that paper. I would like to mention that Multiwfn is not only able to determine minima and maxima of any selected real space function over the entire 3D molecular vdW surface, but also able to determine those on a contour line of a given real space function in a 2D plane, see Section "4.4.12 Showing extrema of a function on contour line" of manual for example. Perhaps you can achieve your aim by properly using these features.

* Electric field is a vector rather than a scalar field. However, user-defined function 103 in Multiwfn directly corresponds to magnitude of electric field (norm of the vector), see corresponding part of Section 2.6 of manual. You can use similar way as mentioned above to study electric field magnitude.

Best regards,

Tian

The dual descriptor and Fukui function forms proposed specifically for open-shell cases with/without degeneracy in frontier MOs by Martínez Araya in Chem. Phys. Lett., 506, 104 (2011) now can be calculated in subfunction 12 of conceptual DFT module (main function 22). See Section 3.25.4.2 for introduction and Section 4.22.3.3 for example.

Three variants of MBIS population analysis, namely constrained MBIS (cMBIS), elliptical MBIS (EMBIS), asymmetric elliptical MBIS (AEMBIS), have been implemented as subfunctions 21, 22, 23 in main function 7, respectively. See Section 3.9.19 of Multiwfn manual for relevant information. These codes were contributed by the method authors, Prof. Frank Jensen.

The dual delocalization descriptor (DDD) proposed in Phys. Chem. Chem. Phys., 28, 19133 (2026) by Samir Kenouche has been implemented in conceptual DFT module. This theory analytically quantifies responses of the interatomic delocalization index (DI) to variations in the total electron number. See Section 3.25.6 of manual for introduction and Section 4.22.6 for example.

Sincerely,
Saeed

2 For Br and I, I recommend to modify radii as mentioned in my blog article http://sobereva.com/613. For other elements, simply use the default radii in SMD should be OK.

For charged ions, uESE performs notably better than SMD, see http://sobereva.com/593. If you need better solvation energy of ions, using uESE instead is recommended.

3 I didn't take care of this parameter and thus cannot comment on it.

Currently output file of ORCA+NBO is not officially supported by the AdNDP function in Multiwfn.

Thank you for your efforts. I have executed the command for memory allocation, and it worked.

The calculation has completed successfully.

Best,
Gayathri

Latest Linux source code
http://sobereva.com/multiwfn/misc/Multi … _Linux.zip

Latest Linux noGUI binary package
http://sobereva.com/multiwfn/misc/Multi … _noGUI.zip

Latest Windows binary package
http://sobereva.com/multiwfn/misc/Multi … n_Win64.7z

The addresses will not be changed, but the files will be automatically updated when new version of Multiwfn is released.

Sorry for the repeated request, but there is still a remaining issue with the input generated by multiwfn:

*******************************************************************************
*   ___                                                                       *
*  /   \                                                                      *
* [ABORT]  The specified keyword 'TYPE' is not available anymore: The keyword *
*  \___/    MOTION/CELL_OPT/TYPE has been removed because cell optimizations  *
*    |                       now always use DIRECT_CELL_OPT.                  *
*  O/|                                                                        *
* /| |                                                                        *
* / \                                               input/input_parsing.F:262 *
*******************************************************************************

This issue has been solved in Multiwfn 2026.8.21

Unfortunately NTO is not supported for spin-flip case.