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A Viewpoint on Population Analyses
  • Ernest Davidson,
  • Prof. A. E. Clark
Ernest Davidson
University of Washington

Corresponding Author:[email protected]

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Prof. A. E. Clark
Washington State University
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Population analyses have become an indispensable tool to computational chemists. Yet implementation within popular quantum chemistry software has buried the interesting philosophical choices made when partitioning the electron density into atomic contributions. There is further historical context that has significantly influenced common conceptions of chemical bonding and reactivity. This work reviews select aspects of orbital and spatial decomposition schemes of the density matrix, pointing out essential linear algebraic considerations and associated tools of shared interest to us and Prof. Mayer.
07 Oct 2021Submitted to International Journal of Quantum Chemistry
08 Oct 2021Submission Checks Completed
08 Oct 2021Assigned to Editor
18 Oct 2021Reviewer(s) Assigned
02 Nov 2021Review(s) Completed, Editorial Evaluation Pending
03 Nov 2021Editorial Decision: Revise Minor
16 Nov 20211st Revision Received
18 Nov 2021Submission Checks Completed
18 Nov 2021Assigned to Editor
22 Nov 2021Reviewer(s) Assigned
22 Nov 2021Review(s) Completed, Editorial Evaluation Pending
22 Nov 2021Editorial Decision: Accept
19 Dec 2021Published in International Journal of Quantum Chemistry. 10.1002/qua.26860