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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,764

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Multiwfn now is able to calculate C6 dispersion coefficient

New update:

[2024-May-16] Subfunction 13 of fuzzy analysis module now is able to calculate atomic and homomolecular C6 dispersion coefficients using Tkatchenko-Scheffler method, see Section 3.18.12 of manual for introduction and Section 4.15.4 for example.