The analysis of the
electron density distribution in a molecular system based on the orthonormal natural atomic orbitals. Natural populations,
are the occupancies of the natural atomic orbitals. These rigorously satisfy the
Pauli exclusion principle:
.
The population of an atom
is the sum of natural populations
.
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:
Cite as:
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.
