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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

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FOD analysis has been supported in Multiwfn

Fractional occupation number weighted electron density (FOD) proposed by Grimme is an important and very convenient method to visually detect and quantify static correlation, this method has been supported by Multiwfn since the version updated on 2024-Nov-13. Please check Section 4.A.7 of new Multiwfn manual for introduction and how to perform the analysis.

Note only for isolated systems, but also for periodic systems this method can be used, molden file produced by CP2K should be used in the latter case.