Multiwfn forum

radovanh

Member

Registered: 2022-10-31

Posts: 4

IFCT / Electron excitation analysis / ORCA /json / problem

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

radovanh

Member

Registered: 2022-10-31

Posts: 4

Re: IFCT / Electron excitation analysis / ORCA /json / problem

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,
  ...

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,256

Website

Re: IFCT / Electron excitation analysis / ORCA /json / problem

When you directly pressing ENTER button, Multiwfn will try to find tddft2.out and tddft2.log from current folder, because they are not in current folder, Multiwfn cannot find it. See following information from the second page of Multiwfn manual on what is current folder:

8. The so-called “current folder” in this manual and in prompts of Multiwfn refers to the path where you are invoking Multiwfn. If you boot up Multiwfn by clicking the icon of executable file in Windows platform, the “current folder” is the folder containing Multiwfn executable file. In the case of command-line mode, if you are in “D:\study\” directory when invoking Multiwfn, then “D:\study\” is “current directory”.

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.

radovanh

Member

Registered: 2022-10-31

Posts: 4

Re: IFCT / Electron excitation analysis / ORCA /json / problem

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.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,256

Website

Re: IFCT / Electron excitation analysis / ORCA /json / problem

Multiwfn can load configurational coefficients from either ORCA output file or json file. As stated in the prompt, because current TDDFT calculation is based on an open-shell reference state (doublet ground state), Multiwfn cannot load coefficients from the json file despite you provided it (because current version of ORCA has a bug in outputting json file) but automatically load coefficients from ORCA output file. In this case, the analysis result may be inaccurate with "TDA false"

It is expected that next release of ORCA revision will solve this bug, at that time, I will update Multiwfn, then this difficulty will be perfectly solved.