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natural population analysis (NPA)

The analysis of the electron density distribution in a molecular system based on the orthonormal natural atomic orbitals. Natural populations, n i A are the occupancies of the natural atomic orbitals. These rigorously satisfy the Pauli exclusion principle: 0 < n i A < 2. The population of an atom n A is the sum of natural populations n A = ∑ A n i A. A distinguished feature of the NPA method is that it largely resolves the basis set dependence problem encountered in the Mulliken population analysis method.
Source:
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1954
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IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term: doi:10.1351/goldbook.NT07080.
Original PDF version: http://www.iupac.org/goldbook/NT07080.pdf. The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.
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