Spin contamination in density functional theory

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

A multicenter numerical integration scheme for polyatomic molecules

1988 • 2,589 citations

Approximate density functional theory as a practical tool in molecular energetics and dynamics

1991 • 2,323 citations

The performance of a family of density functional methods

1993 • 1,882 citations

Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies

1992 • 935 citations

Kohn—Sham density-functional theory within a finite basis set

1992 • 474 citations

On the convergence of the M�ller-Plesset perturbation series

1985 • 296 citations

Restricted Møller—Plesset theory for open-shell molecules

1991 • 271 citations

An open-shell restricted Hartree—Fock perturbation theory based on symmetric spin orbitals

1993 • 156 citations

Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical

1987 • 142 citations

Perturbation theory for open shell systems

1991 • 139 citations

Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets

1992 • 133 citations

Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection

1986 • 126 citations

A study of O3, S3, CH2, and Be2 using Kohn–Sham theory with accurate quadrature and large basis sets

1993 • 107 citations

Projected unrestricted Mo/ller–Plesset second-order energies

1988 • 91 citations

A remarkable large effect of spin contamination on calculated vibrational frequencies

1990 • 88 citations

Electron correlation and density-functional methods

1987 • 68 citations

Theory and applications of spin-restricted open-shell Møller-Plesset theory

1993 • 54 citations

Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation

1989 • 51 citations

An investigation of the annihilated unrestricted Hartree–Fock wave function and its use in second-order Mo/ller–Plesset perturbation theory

1989 • 37 citations

Accurate ab initio predictions of the dissociation energy and heat of formation of first-row hydrides

1989 • 35 citations

MRD-CI potential surfaces using balanced basis sets. I. First-row diatomic hydrides

1983 • 34 citations

Møller-Plesset perturbation theory with the AUHF wavefunction

1988 • 31 citations

Thirty-one new diatomic molecules in cosmic objects spectra

1988 • 24 citations

Projected unrestricted Mo/ller–Plesset second-order energies and gradients

1990 • 11 citations