Preferred Label : natural population analysis;
Detailed label : natural population analysis (NPA);
IUPAC acronym : NPA;
IUPAC definition : 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 ni(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.;
Origin ID : NT07080;
See also
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 ni(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.
