Concepedia

Population analysis based on occupation numbers of modified atomic orbitals (MAOs)

Rolf Heinzmann, Reinhart Ahlrichs

Theoretical Chemistry Accounts · 1976 · 281 citations · 12 references

DOI

Concepts

References

12

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

Per‐Olov Löwdin · The Journal of Chemical Physics · 1950 · 3.2K citations

, , +10

The Structure of Electronic Excitation Levels in Insulating Crystals

Gregory H. Wannier · Physical Review · 1937 · 2.1K citations

, , +16

Some Recent Advances in Density Matrix Theory

R. McWeeny · Reviews of Modern Physics · 1960 · 1.5K citations

, , +13

Criteria for the Construction of Good Self-Consistent-Field Molecular Orbital Wave Functions, and the Significance of LCAO-MO Population Analysis

Robert S. Mulliken · The Journal of Chemical Physics · 1962 · 624 citations

, , +17

Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density

Marilyn M. Morrell, Robert G. Parr, Mel Levy · The Journal of Chemical Physics · 1975 · 401 citations

, , +17