Electron number distribution functions from molecular wavefunctions. Version 2

Published: 01-01-2014| Version 1 | DOI: 10.17632/259nbt867f.1
E. Francisco,
A. Martín Pendás


Abstract We present in this article a new and considerably faster version of the edf Fortran 77/90 code that replaces the old one (Francisco et al., 2008). In the new version, given an N-electron molecule and an exhaustive, fuzzy, or orbital-based partition of the physical space ^(R3)into m domains, the probabilities p(S) of all possible distributions S={^(n1), ^(n2),⋯,^(nm)} of the N electrons (^(n1)+ ^(n2)+⋯+^(nm)=N) into m real space domains are computed. The set {p(S)} defines the e... Title of program: edf Catalogue Id: AEAJ_v2_0 Nature of problem Given an N-electron molecule described by a single- or multi-determinant wavefunction ψ(1,N), and a partition of the physical space R 3 into m domains Ω 1 , Ω 2 , . . ., Ω m , edf computes the probabilities p(S) of having exactly n 1 , n 2 , . . ., and n m electrons in Ω 1 , Ω 2 , . . ., and Ω m , respectively, for all possible distributions S === {n 1 , n 2 , . . . , n m }, being n 1 , n 2 , . . ., and n m integer numbers. 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)