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#1 2023-08-12 11:12:59

Registered: 2023-07-31
Posts: 12

calculation of Hirshfeld weights in Multiwfn

Dear all,
Is it possible that the Hirshfeld weights which are computed in several modules of Multiwfn can be somehow printed or stored in Multiwfn? (I am particularly looking for the weights and also corresponding density values on which these weights are applied). I guess it should be possible but I couldn't find much about it in the manual.
Best regards

Last edited by axeljr7 (2023-08-12 14:30:15)


#2 2023-08-13 20:22:39

Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 1,502

Re: calculation of Hirshfeld weights in Multiwfn


Different modules employ different ways of storing weights. For example, in main function 15 (Fuzzy analysis module), during integrating each center, weight of all atoms at all grids of the present center is stored in "atmspcweiarr" array, and the function values to be integrated at the grids are stored in "funcval" array.


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