Concepedia

Basis set dependence of atomic spin populations

Jordan J. Philips, Mathew A. Hudspeth, Philip M. Browne, Juan E. Peralta

Chemical Physics Letters · 2010 · 75 citations · 24 references

DOI

Concepts

References

24

Natural population analysis

Alan E. Reed, Robert B. Weinstock, Frank Weinhold · The Journal of Chemical Physics · 1985 · 9.8K citations

, , +4

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld · Theoretical Chemistry Accounts · 1977 · 6.9K citations

, , +14

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

A complete basis set model chemistry. VII. Use of the minimum population localization method

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski et al. · The Journal of Chemical Physics · 2000 · 1.9K citations

, , +16

Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes

Eliseo Ruíz, Joan Cano, Santiago Álvarez et al. · Journal of Computational Chemistry · 1999 · 894 citations

, , +15