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Using Multiwfn to plot transition density matrix and charge transfer matrix
Автор: sobereva
Загружено: 2019-08-30
Просмотров: 5021
Описание:
This video illustrates using Multiwfn to plot heat map of transition density matrix (TDM) and charge transfer matrix of atom and fragment form. These maps are quite useful for studying nature of electron excitation, see Sections 3.21.2 and 3.21.8 of Multiwfn manual for theory introduction and Sections 4.18.2.2 and 4.18.8.2 for more examples.
Multiwfn 3.6 is used in this video. The code can be freely obtained at http://sobereva.com/multiwfn. If you have any question about this video, please feel free to post message on Multiwfn forum: http://sobereva.com/wfnbbs
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