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); available 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); available within CFour
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)
CFOUR is partially supported by the U.S. National Science Foundation.