Atoms in open-shell molecules

3 ATOMS IN OPEN-SHELL MOLECULES 3.3.1 HF+ Radical Cation 

Finding the NAO populations and atomic charges in an open-shell species is similar to the closed-shell case, except that a composite NPA overview precedes the separate sections for a- and p-spin output. 

As a simple example, let us consider the open-shell HF cation produced by vertical (fixed bond length) ionization of HF, using the same input file as in Section 3.1.1 except for replacement of the net charge and multiplicity for the neutral singlet ( 0 1 ) by the corresponding cation doublet values ( 1 2 ) in the fifth line of input. 

The initial composite (a + p) NPA output closely resembles FO-3.1 and3.2,but with an additional spin column (spin density difference a-NAO minus p-NAO 

Atom Pc- Charga Onra Valence RydiKxg Total Danaity 

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