Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

1980 • 15,793 citations

Atomic energy levels

1965 • 5,224 citations

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

1980 • 3,584 citations

Potential-Energy Curves for the X 1Σg+, b3Σu+, and C 1Πu States of the Hydrogen Molecule

1965 • 1,371 citations

Theory of chemical reaction dynamics

1985 • 1,264 citations

General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

1987 • 1,086 citations

Ab initio methods in quantum chemistry

1987 • 874 citations

Basis set selection for molecular calculations

1986 • 837 citations

An accurate three-dimensional potential energy surface for H3

1978 • 771 citations

Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AH

1967 • 645 citations

Ab initio potential energy surface for linear H3

1973 • 522 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 citations

Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

1982 • 496 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

Spectroscopic Data Relative to Diatomic Molecules

1970 • 394 citations

The Hartree-Fock method for atoms: A numerical approach

1977 • 280 citations

Improved Quantum Theory of Many-Electron Systems. II. The Basic Method

1967 • 265 citations

Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms

1974 • 220 citations

Many-Electron Theory of Nonclosed-Shell Atoms and Molecules. I. Orbital Wavefunction and Perturbation Theory

1966 • 203 citations

Computed Ground-State Properties of FH and CH

1967 • 160 citations

Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations

1982 • 158 citations

The Electronic Spectrum of HF. I. The B¹Σ⁺–X¹Σ⁺ Band System

1973 • 156 citations

Accurate Analytical Self-Consistent Field Functions for Atoms. III. The<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mn>2</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mi>m</mml:mi></mml:mrow></mml:msup></mml:mrow><mml:mn>2</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>p</mml:mi></mml:mrow><…

1963 • 138 citations

Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B,C,N,O, and F

1969 • 137 citations

Polarization CI wavefunctions: the valence states of the NH radical

1976 • 136 citations

Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene

1979 • 134 citations

Configuration-interaction study of atoms. II. Electron affinities of B, C, N, O, and F

1974 • 128 citations

The impact of higher polarization basis functions on molecular ab initio results. I. The ground state of F2

1985 • 118 citations

Classical barrier height for H+H2→H2+H

1984 • 106 citations

Full CI benchmark calculations on N2, NO, and O2: A comparison of methods for describing multiple bonds

1987 • 91 citations

Gaussian basis sets for high-quality ab initio calculations

1988 • 82 citations

The low-lying states of hydrogen fluoride: Potential energy curves for the x 1Σ+, 3Σ+, 3Π, and 1Π states

1976 • 78 citations

Theoretical studies of the potential surface for the F+H2→HF+H reaction

1988 • 75 citations

The ultra-violet spectra of HF and DF

1959 • 70 citations

Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen

1976 • 63 citations

First-Order Wavefunctions, Orbital Correlation Energies, and Electron Affinities of First-Row Atoms

1969 • 63 citations

Full CI studies of the collinear transition state for the reaction F+H2→HF+H

1987 • 60 citations

Full CI benchmark calculations on CH3

1987 • 57 citations

The generalized valence bond description of O2

1975 • 49 citations

Mechanisms of central O-atom abstraction reactions: A molecular beam, laser-induced fluorescence study of Group IIIB + ROH systems

1978 • 48 citations

The effect of 3d shell back bonding on the binding of chlorine containing molecules

1985 • 39 citations

The impact of higher polarization basis sets on molecular ab initio results.

1985 • 26 citations

Simplified methods for ab initio calculations. The valence states of CH₂ and CH

1977 • 25 citations

Electron Affinity of Oxygen

1965 • 22 citations