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#1 2025-12-07 11:21:45
Electron excitation analyses now exactly support TDDFT of ORCA!
There is an update of Multiwfn in 2025-Dec-7, important for ORCA users:
Now the electronic excitation analyses that rely on orbital wavefunctions and configuration coefficients, such as hole-electron, IFCT, CTS, NTO analysis, etc. can be exactly carried out in combination with TDDFT calculation of ORCA since version 6.1.1. See Section 3.21.A.2 of Multiwfn manual for details, and it is suggested to check blog article "Method of performing hole-electron and relevant analyses via Multiwfn in combination with TDDFT calculation of ORCA" (http://sobereva.com/758).
Note: Previously, TDDFT of ORCA could not be exactly combined with Multiwfn for hole-electron analysis, IFCT, CTS, NTO, etc., because ORCA cannot separately output excitation and deexcitation configuration coefficients. This update of Multiwfn, which, combined with json file of ORCA 6.1.1, completely solves this long-standing problem!
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#2 2025-12-27 14:45:12
- Arivu
- Member
- Registered: 2025-12-27
- Posts: 1
Re: Electron excitation analyses now exactly support TDDFT of ORCA!
Dear Prof. Tian Lu,
I have followed the exact procedure given in the website (http://sobereva.com/758) of full TDDFT calculations. But I get a reply of the image attached when I choose the option of Enter as given below
"1 //Hole-electron analysis
[Enter] //Load an out file with the same name as the input file in the same directory (TDDFT.out)"
Kindly help to overcome this issue. I have all the necessary files but still problem.
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#3 Yesterday 04:54:52
Re: Electron excitation analyses now exactly support TDDFT of ORCA!
If the output file was obtained under Powershell, you need to change the encoding of this file from Unicode (default) to ASCII/ANSI, or run the command like D:\orca611\orca test.inp | out-file test.out -encoding ascii. If it is not the case, please open the ORCA output file via text editor, and check if excited state information has been normally printed.
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