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#1 Re: Multiwfn and wavefunction analysis » IFCT / Electron excitation analysis / ORCA /json / problem » 2026-06-19 04:40:17

Thank you for help.

Now, I have managed to have GBW, OUT and JSON file in MultiWFN folder.
After starting MultiWFN, a pressed 18, 16, defined fragments, pressed enter to load OUT file. There was this report:

Found tddft3.out
Note: This file is recognized as an ORCA output file
There are  200 excited states, loading basic information...

Loading configuration coefficients...
tddft3.json was found in current folder, Multiwfn will load configuration coefficients from this file instead of from ORCA output file
Unfortunately, the present reference state is closed-shell, json file cannot be
  loaded
Still load from output file!

Warning: For TD task, ORCA does not print configuration coefficients to output file but only print corresponding contributions of each orbital pair, in this case Multiwfn determines configuration coefficients simply as square root of contribution values. However, this treatment is evidently inappropriate and the result is nonsense when de-excitation is significant (In this situation you have to use TDA-DFT instead)
If you really want to proceed, press ENTER button to continue
   IMPORTANT HINT: The perfect way of solving this issue is loading TD configuration coefficients from json file, see ORCA part of Section 3.21.A of Multiwfn manual for details


So there is something wrong: " Unfortunately, the present reference state is closed-shell, json file cannot be loaded"

I am studying organic radical with multiplicity 2.

My ORCA input was as follows:
!CAM-B3LYP D4 def2-TZVP def2/J RIJCOSX TightSCF defgrid3
!CPCM(acetonitrile)
!KeepDens
!KeepTransDensity
%tddft
nroots 200
tprint 1E-8
DoNTO true
TDA false
CPCMEQ true
Restart "tddft.gbw"
end

* xyzfile 0 2 geom.xyz


Please help, how to proceed.

#2 Re: Multiwfn and wavefunction analysis » IFCT / Electron excitation analysis / ORCA /json / problem » 2026-06-11 18:08:34

ORCA JSON file does not contain "Excited State" label

but info which look like this:

"TD-DFT": [
      {
        "Energy": 0.11071829082607708,
        "IRoot": 1,
        "OrbWin": [
          72,
          222,
          223,
          1731
        ],
        "X+Y": [
          -9.53692094056872e-06,
          7.542614463640424e-07,
  ...

#3 Multiwfn and wavefunction analysis » IFCT / Electron excitation analysis / ORCA /json / problem » 2026-06-11 17:08:43

radovanh
Replies: 4

Hello

I used ORCA 6.1.0 or 6.1.1 to calculate TD-DFT spectrum with "TDA false".

Then, I followed instructions to create JSON file (section 3.21 Electron excitation analysis (18))

However, when I run Mutliwfn (Multiwfn_2026.4.10), I have problem:

I used:
Multiwfn.exe tddft2.gbw
18
16
defined 3 fragments

Then:
Input path of Gaussian/ORCA/CP2K output file or plain text file, electron excitation information will be loaded from this file, see Section 3.21.A of manual for detail
e.g. C:\lovelive\sunshine\yosoro.out
Hint: If pressing ENTER button directly, the file with same name as input file but with .out or .log suffix will be loaded

Error: Unable to find either tddft2.out or tddft2.log


So I directly set tddft2.json


Error: Unable to find either tddft2.out or tddft2.log
tddft2.json
Note: This file is treated as a plain text file
Error: Unable to locate "Excited State" label
Press ENTER button to return


Is there any workaround?

Thank for help in advance

#4 Multiwfn and wavefunction analysis » interfragment charge transfer during electron excitation (IFCT) » 2022-10-31 15:33:48

radovanh
Replies: 1

Hello

I have used Multiwfn according 4.18.16 Plot charge-transfer spectrum and calculate major characters
of all excited states... and analyzed TD-DFT calculations using IFCT from ORCA.

The information I am missing how Multiwfn calculate intensity of electronic transition at given wavelength?
How do you calculate molar absorption coefficient?


Thank you in advance for your reply

R.

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