Natural Expansions of Exact Wave Functions. I. Method
- 1 August 1962
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 37 (3) , 577-581
- https://doi.org/10.1063/1.1701377
Abstract
A practical method is presented for finding the natural orbital expansion of a two-electron wave function involving r12. Also, a revised definition for the natural p state is presented which eliminates the difficulty that arises from degenerate occupation numbers.Keywords
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