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#1 Yesterday 04:25:58
New functions of Multiwfn 2026.10.1
These are new functions added into Multiwfn 2026.10.1:
The dual descriptor and Fukui function forms proposed specifically for open-shell cases with/without degeneracy in frontier MOs by Martínez Araya in Chem. Phys. Lett., 506, 104 (2011) now can be calculated in subfunction 12 of conceptual DFT module (main function 22). See Section 3.25.4.2 for introduction and Section 4.22.3.3 for example.
Three variants of MBIS population analysis, namely constrained MBIS (cMBIS), elliptical MBIS (EMBIS), asymmetric elliptical MBIS (AEMBIS), have been implemented as subfunctions 21, 22, 23 in main function 7, respectively. See Section 3.9.19 of Multiwfn manual for relevant information. These codes were contributed by the method authors, Prof. Frank Jensen.
The dual delocalization descriptor (DDD) proposed in Phys. Chem. Chem. Phys., 28, 19133 (2026) by Samir Kenouche has been implemented in conceptual DFT module. This theory analytically quantifies responses of the interatomic delocalization index (DI) to variations in the total electron number. See Section 3.25.6 of manual for introduction and Section 4.22.6 for example.
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