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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,770

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A big improvement on Hirshfeld-I charge calculation

I would like to let Multiwfn users notice there has been a big improvement on Hirshfeld-I charge calculation in Multiwfn since version 2020-Jun-2:

Calculation of Hirshfeld-I charge becomes significantly easier!!! In the new version, "atmrad" folder is provided in the "examples" directory in Multiwfn binary package, it contains atomic radial densities for all elements in the periodic table (except for lanthanides and actinides) at all possible charged states. If this folder is copied to current folder, then the step of calculating atomic .wfn files will be directly skipped during Hirshfeld-I calculation. See Section 3.9.13 of manual for details and Section 4.7.4 for example.