**Population analysis**

Mulliken population analysis

`R.S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I, J. Chem. Phys. 23, 1833 (1955)`

**HF stability analysis**

`J. Paldus and J. Čížek, Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. II. Simple Open‐Shell Case, J. Chem. Phys. 52, 2919 (1970)`

`R. Seeger and J.A. Pople, Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory, J. Chem. Phys. 66, 3045 (1977)`

`T.D. Crawford, J.F. Stanton, W.D. Allen, and H.F. Schaefer III, Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions, J. Chem. Phys. 107, 10626 (1997)`

** Effective-Core Potentials**

`L.R. Kahn, P. Baybutt, and D.G. Truhlar, Ab initio effective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons, J. Chem. Phys. 65, 3826 (1976)`

`A.V. Mitin and C. van Wüllen, Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods, J. Chem. Phys. 124, 064305 (2006); implementation used within CFour`

**Local correlation methods**

definition of localized orbitals

`P. Pipek and P.G. Mezey, A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions, J. Chem. Phys. 90, 4916 (1989); available within CFour`

`C. Edminston and K. Ruedenberg, Localized Atomic and Molecular Orbitals, Rev. Mod. Phys. 35, 457 (1963)`

`F. Boys, Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another, Rev. Mod. Phys. 32, 296 (1960); J.M. Foster and F. Boys Canonical Configurational Interaction Procedure, Rev. Mod. Phys. 32, 300 (1960); available within CFour`

general concepts

`S. Sæbo and P. Pulay, Local treatment of electron correlation, Ann. Rev. Phys. Chem. 44, 213-236 (1993); review`

local MP2

local MP2 gradients

`A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, Analytical energy gradients for local second-order Møller–Plesset perturbation theory J. Chem. Phys. 108, 5185 (1998); implementation within MOLPRO`

local MP2 polarizabilities and NMR chemical shifts

`J. Gauss and H.-J. Werner, NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach, Phys. Chem. Chem. Phys. 2, 2083-2090 (2000); pilot implementation`

** Basis-Set Superposition Error**

definition

`B. Liu and A.D. McLean, Accurate calculation of the attractive interaction of two ground state helium atoms, J. Chem. Phys. 59, 4557 (1973)`

counterpoise correction

`S.F. Boys and F. Bernardi, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys. 19, 553-566 (1970)`