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sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,158

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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!