Dear Tian Lu,
Thank you very much for your answer. I just tried and it worked:)

One last question: In case I would like to use Orca, should I generate the .molden file (using orca_2mkl) from the .gbw of a tddft calculation and then using Multiwfn (options 18,13) generate the natural orbitals file?

Thank you again,
Lorenzo

It is somewhat cumbersome for ORCA, please check this post: http://sobereva.com/wfnbbs/viewtopic.php?id=306

I believe this online manual is significantly more user-friendly and search-engine-friendly and AI-friendly than the pdf manual, which will help more chemists recognize the important value of Multiwfn and get started using it.

The online and pdf versions will be updated simultaneously in the future.

Please always use VMD 1.9.3, it is most stable and robust, I only use this version currently. NEVER use non-formal version of VMD 1.9.4, which brings great troubles.

Then, you can use proper functions of Multiwfn to study these real space functions. There is no unique way to study them, for example, you can plot them as a curve/plane/isosurface map, perform topology or basin analysis on them. If you focus on topology properties, I think you should first check examples in Section 4.2 of manual, where I provided many examples of using the topology analysis module of Multiwfn.

The Multiwfn manual is extremely detailed, you can find very rich information (introduction of theoretical backgrounds, usage of different functions, practical examples and hints) from it.

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.

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.