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EDF: Computing electron number probability distribution functions in real space from molecular wave functions

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posted on 06.12.2019 by E. Francisco, A. Martín Pendás, M.A. Blanco
Abstract Given an N-electron molecule and an exhaustive partition of the real space (R^3 ) into m arbitrary regions Ω_1 , Ω_2 , ..., Ω_m({n-ary union}_(i = 1) ^mΩ_i= R^3 ), the edf program computes all the probabilities P (n_1 , n_2 , ..., n_m ) of having exactly n_1electrons in Ω_1 , n_2electrons in Ω_2 , ..., and n_melectrons (n_1+ n_2+ ⋯ + n_m= N) in Ω_m . Each Ω_imay correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, eac... Title of program: edf Catalogue Id: AEAJ_v1_0 Nature of problem Let us have an N-electron molecule and define an exhaustive partition of the physical space into m three-dimensional regions. The edf program computes the probabilities P(n 1 , n 2 ,. . .,n m ) === P({n p }) of all possible allocations of n 1 electrons to Ω 1 , n 2 electrons to Ω 2 ,. . ., and n m electrons to Ω m , {n p } being integers. Versions of this program held in the CPC repository in Mendeley Data AEAJ_v1_0; edf; 10.1016/j.cpc.2007.11.015 AEAJ_v2_0; edf; 10.1016/j.cpc.2014.05.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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