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

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 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

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

An all-electron numerical method for solving the local density functional for polyatomic molecules

1990 • 9,669 citations

Ab initio molecular orbital theory

1976 • 7,942 citations

Linear methods in band theory

1975 • 6,378 citations

The density functional formalism, its applications and prospects

1989 • 3,845 citations

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 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

Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>molecule

1981 • 2,069 citations

Advances in Electronics and Electron Physics

1960 • 1,868 citations

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problem

1979 • 1,817 citations

Density functional calculations of molecular bond energies

1986 • 1,632 citations

Density Functional Methods in Chemistry

1991 • 1,608 citations

Approximate Calculation of Multiple Integrals

1973 • 1,544 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

The determination of molecular structures by density functional theory. The evaluation of analytical energy gradients by numerical integration

1988 • 1,280 citations

The effect of d-functions on molecular orbital energies for hydrocarbons

1972 • 1,066 citations

Solution of Schrödinger’s equation for large systems

1989 • 1,045 citations

Improvements on the direct SCF method

1989 • 928 citations

Ab initio methods in quantum chemistry

1987 • 874 citations

Wave Functions in a Periodic Potential

1937 • 846 citations

Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp>ab‐initio calculations

1982 • 703 citations

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

1986 • 665 citations

New algorithm for the optimization of geometries in local density functional theory

1990 • 639 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

Calculations of molecular ionization energies using a self-consistent-charge Hartree–Fock–Slater method

1976 • 517 citations

Efficient and accurate expansion methods for molecules in local density models

1982 • 429 citations

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations

1988 • 411 citations

An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4

1973 • 392 citations

Rapid geometry optimization for semi-empirical molecular orbital methods

1971 • 342 citations

Solution of self-consistent field electronic structure equations by a pseudospectral method

1985 • 289 citations

On the calculation of correlation energies in the spin-density functional formalism

1978 • 253 citations

A systematic preparation of new contracted Gaussian type orbital set. I. Transition metal atoms from Sc to Zn

1979 • 246 citations

Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energy

1989 • 170 citations

Compact basis sets for LCAO‐LSD calculations. Part I: Method and bases for Sc to Zn

1985 • 147 citations

Electronic structure of small clusters of nickel and iron

1985 • 125 citations

Ground and excited states of group IVA diatomics from local-spin-density calculations: Model potentials for Si, Ge, and Sn

1987 • 123 citations

Correlation-consistent configuration interaction: Accurate bond dissociation energies from simple wave functions

1988 • 98 citations

Efficient computation of two-electron - repulsion integrals and their nth-order derivatives using contracted Gaussian basis sets

1990 • 95 citations

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>Approach for the Determination of Electronic and Geometric Structure of Polyacetylene and Other Chain Polymers

1983 • 90 citations

LCAO local-spin-density and Xα calculations for Cr₂and Mo₂

1984 • 88 citations

On the gaussian-type orbitals approach to local density functional theory

1989 • 70 citations

Density Functional Theories in Quantum Chemistry

1989 • 68 citations

Local-density-functional total energy gradients in the linear combination of Gaussian-type orbitals method

1990 • 56 citations

Density functional study of a highly correlated molecule, oxygen fluoride (FOOF)

1991 • 53 citations

Augmented Gaussian-orbital basis for atomic-cluster calculations within the density-functional formalism: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1983 • 47 citations

Difluoromaleic anhydride as a source of matrix isolated difluoropropadienone, difluorocyclopropenone and difluoroacetylene

1989 • 44 citations

Orbital forces in the density-functional formalism: Application to the copper dimer

1985 • 38 citations

Spin Density Functional Approach to the Chemistry of Transition Metal Clusters

1989 • 26 citations

LCGTO MP LSD calculations for the diatomics PdX (X = C, Si, Ge, Sn)

1987 • 25 citations

Compact basis sets for LCAO‐LSD calculations. Part II: Tests for Cr₂ and Ni₄

1985 • 24 citations

The electronic structure of nitromethane A multiconfiguration self-consistent field study

1984 • 24 citations

The infrared spectrum of difluorovinylidene, F2C=C:

1990 • 20 citations

Local Density Functional Theory of Surfaces and Molecules

1987 • 15 citations

The LCGTO—Xα Method for Transition Metal Model Clusters

1989 • 12 citations