upward

Population analysis

Natural Bond Orbital analysis – manual


F Weinhold, Natural Bond Orbital Analysis: A Critical Overview of Relationships to Alternative Bonding Perspectives, JCC 33, 2363 (2012)

S Fliszar, Atomic charges, bond properties, and molecular energies (Wiley, 2009)


S Steinberg, R Dronskowski, The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds, Crystals 8, 225 (2018)

M Sale, M Avdeev, 3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes, J Appl Cryst 45, 1054 (2012)

A E Reed, R B Weinstock, F Weinhold, Natural population analysis, JCP 83, 735 (1985)

Atomic charges

Partial charge (Wikipedia)


A V Marenich, S V Jerome, C J Cramer, D G Truhlar, Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases, JCTC 8, 527 (2012) – add2, add3

J P Ritchie, S M Bachrach, Some Methods and Applications of Electron Density Distribution Analysis, JCC 8, 499 (1987)

F L Hirshfeld, Bonded-Atom Fragments for Describing Molecular Charge Densities, Theoret Chim Acta 44, 129 (1977)

Natural atomic orbitals

K Takatsuka, Y Arasaki, An orbital picture extracted from correlated electronic wavefunctions and application to forbidden reactions: 70 years of the frontier orbital theory, JCP 155, 064104 (2021)

K Takatsuka, Y Arasaki, Energy natural orbitals, JCP 154, 094103 (2021)

T Janowski, Near Equivalence of Intrinsic Atomic Orbitals and Quasiatomic Orbitals, JCTC 10, 3085 (2014)