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Special Topics

Population analysis

Mulliken population analysis

R.S. Mulliken, J. Chem. Phys. 23, 1833 (1955)

HF stability analysis

J. Paldus and J. Cizek, J. Chem. Phys. 52, 2919 (1970)
R. Seeger and J.A. Pople, J. Chem. Phys. 66, 3045 (1977)
T.D. Crawford, J.F. Stanton, W.D. Allen, and H.F. Schaefer III, J. Chem. Phys. 107, 10626 (1997)

Effective-Core Potentials

L.R. Kahn, P. Baybutt, and D.G. Truhlar, J. Chem. Phys. 65, 3826 (1976)
A.V. Mitin and C. van Wüllen, J. Chem. Phys. 124, 064305 (2006); implementation used within CFour

Local correlation methods

definition of localized orbitals
P. Pipek and P.G. Mezey, J. Chem. Phys. 90, 4916 (1989); used within CFour
C. Edminston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963)
F. Boys, Rev. Mod. Phys. 32, 296 (1960); J.M. Foster and F. Boys Rev. Mod. Phys. 32, 300 (1960)

general concepts
S. Saebo and P. Pulay, Ann. Rev. Phys. Chem. 44, 213 (1993); review

local MP2

local MP2 gradients
A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. Phys. 108, 5185 (1998); implementation within MOLPRO

local MP2 polarizabilities and NMR chemical shifts
J. Gauss and H.-J. Werner, Phys. Chem. Chem. Phys. 2, 2083 (2000); pilot implementation

Basis-Set Superposition Error

definition
B. Liu and A.D. McLean, J. Chem. Phys. 59, 4557 (1973)

couterpoise correction
S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970)

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CFOUR is partially supported by the U.S. National Science Foundation.