Multiwfn forum

radovanh

Member

Registered: 2022-10-31

Posts: 3

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: 3

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: 2,246

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.