Please put the file into current folder and retry. Alternatively, directly inputting correct full path of your ORCA output file, then Multiwfn must be able to find it.

In addition, your use of tddft2.json is incorrect. After successfully loading tddft2.out, if Multiwfn finds there is tddft2.json in current folder, Multiwfn will automatically use it.

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wB97XD is a very reasonable choice. Its improvement of representation of wavefunction over (meta-)GGA and common hybrid (meta-)GGA depends on the specific functional and the system.

When a (meta-)(hybrid-)GGA shows evident delocalization error (also known as self-interaction error, SIE) for a system, the improvement of wB97XD is significant. Representative examples include [18]annulene and cyclo[18]carbon. In Angew. Chem. Int. Ed. 2004, 43, 4200–4206, it is shown that B3LYP (20% global HF component) cannot give reasonable structure of [18]annulene, while I found the geometry optimized by wB97XD is fully correct. cyclo[18]carbon cannot be reasonably represented by any functional with insufficient HF composition at long-range, e.g. B3LYP (20% HF) and PBE0 (25% HF), while BHandHLYP (50% HF), M06-2X (54% HF) and wB97XD (22.2% to 100% HF from short-range limit to long-range limit) work reasonably, see my study and review about this system: Carbon, 165, 468-475 (2020), Acc. Mater. Res., 6, 1220−1231 (2025).

(hybrid-)(meta-)GGA functionals with insufficient HF composition at long-range tend to severely overestimate electronic delocalization of the aforemention systems, not only the resulting wavefunction is not reasonable, but also the optimized geometry is qualitatively wrong (strong tendency towards planarization and bond length equalization). For more information about the poor performance of these functionals, see review about delocalization error: WIREs Comput Mol Sci. 2022;e1631.

Thank you for the information, but I need the magnetic dipole moments also, can i get it from ORCA ? if yes please tell me how to get it.

Example:

------------------------------------------------------------------------------------------
                     CD SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS    
------------------------------------------------------------------------------------------
     Transition      Energy     Energy  Wavelength    R        MX        MY        MZ   
                      (eV)      (cm-1)    (nm)   (1e40*cgs)   (au)      (au)      (au)  
------------------------------------------------------------------------------------------
  0-1A  ->  1-1A    3.332995   26882.4   372.0    2.25885   0.02004   0.00002  -0.18886
...

MX MY MZ are components of transition magnetic dipole moment.

Dear wsoulie,
I learned from the above email that you are calculating g_lum. I think i can get some help from you. I am trying the 18 then 5 option. I am providing the td-dft output file (done for the triplet 1 state ), now after entering 5 , it is asking for the Multiplicity 1 or 3 , which one should i choose and how should i proceed and how will I get the data about my t1 to s0 transition dipole moments.

Thank you

Assume you are a Gaussian user and you used 50-50 option in TD keyword, then singlet and triplet excited states are all calculated, so Multiwfn asks you to choose the spin multiplicity of the excited state of interest. As you are only interested in T1, you should choose spin multiplicity of 3 in Multiwfn.

When calculating MK charges or RESP charges based on MK fitting points, different programs may use different density of fitting points and different atom radius for Zn (its radius was not directly defined in the original paper of MK method), the resulting charges may be notably different in some cases. The implementation of RESP charge calculation in Multiwfn is in a very reasonable way.

Your modification on the code is correct.

PS: A more elegant way is adding your function as a new real space function in functions.f90, and link it into user-defined function ("function userfunc(x,y,z)"); in your function code simply set the returned value to zero if it is found to be >=0.5. In this case you can integrate your function in basin analysis module in terms of integrating user-defined function, any modification of basin.f90 is not needed.

Best,
Augusta

The plane.txt exported by Multiwfn can be directly imported into e.g. Sigmaplot to plot plane map. I doesn't have any experience in plotting plane map by gnuplot based on external plane data. The meaning of each column of plane.txt is clearly described on screen when Multiwfn exports it, you may consider to write a script to convert the format according to the requirement of the plotting tool you want to use.

Simply Amazing!! thank you so much for your detailed response !!

My best

Alessio

The subroutine for loading molden file is "subroutine readmolden" in fileIO.f90 in Multiwfn source code package, you can check this subroutine to understand details. There is no special treatment for the molden file generated by MRCC. As for the order of basis functions in Multiwfn, please search "GTFtype2name" in define.f90 and check relevant arrays and comments.

Best regards,

Tian