Ab Initio Effective Potentials for Use in Molecular Calculations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Electronic Spectra of Polyatomic Molecules

1941 • 1,350 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

Cancellation of Kinetic and Potential Energy in Atoms, Molecules, and Solids

1961 • 484 citations

A New Approximation Method in the Problem of Many Electrons

1935 • 483 citations

The evaluation of integrals occurring in the theory of molecular structure. Parts I & II

1951 • 350 citations

Wave Functions and Oscillator Strengths for the Lithium Isoelectronic Sequence.

1963 • 283 citations

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

1967 • 265 citations

Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method

1969 • 209 citations

Effect of the Atomic Core on the Nuclear Quadrupole Coupling

1957 • 202 citations

Study of Two-Center Integrals Useful in Calculations on Molecular Structure. V. General Methods for Diatomic Integrals Applicable to Digital Computers

1964 • 201 citations

Evaluation of Molecular Integrals by Solid Spherical Harmonic Expansions

1962 • 151 citations

Use of Pseudopotentials in Atomic-Structure Calculations

1968 • 108 citations

�ber die metallische Bindung

1935 • 95 citations

Energy-Term Calculations with Hellmann-Type Pseudopotential

1965 • 94 citations

New Foundation for the Use of Pseudopotentials in Metals

1968 • 93 citations

Atomic and Molecular Calculations with the Pseudopotential Method. II. Exact Pseudopotentials for Li, Na, K, Rb, Be+, Mg+, Ca+, Al++, Cu, and Zn+

1967 • 77 citations

Atomic and Molecular Calculations with the Pseudopotential Method. I. The Binding Energy and Equilibrium Internuclear Distance of the Na2 Molecule

1966 • 76 citations

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

1969 • 71 citations

New Type of Wave Function for Li,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Be</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">B</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow…

1968 • 61 citations

Difference methods for the numerical solution of problems in gas dynamics

1963 • 61 citations

Atomic and Molecular Calculations with Pseudopotential Method. IV. Excited Atomic Valence-Electron Energy Values, Wavefunctions, and Oscillator Strengths

1969 • 58 citations

Atomic and Molecular Calculations with the Pseudopotential Method. III. The Theory of Li2, Na2, K2, LiH, NaH, and KH

1968 • 57 citations

Pseudopotential Theory of Atoms and Molecules. I. A New Method for the Calculation of Correlated Pair Functions

1968 • 57 citations

The incorporation of quadratic convergence into open-shell self-consistent field equations

1970 • 57 citations

A direct test of the validity of the use of pseudopotentials in molecules

1968 • 56 citations

Electronic Structure of LiH According to a Generalization of the Valence-Bond Method

1969 • 56 citations

Simulation of the influence of the core electrons by a pseudopotential I. atoms with one and two valence electrons

1968 • 43 citations

Untersuchungen zum kombinierten Näherungsverfahren

1955 • 43 citations

Simulation of the influence of the core electrons by a pseudopotential.

1969 • 35 citations

Simulation of the influence of core electrons by a pseudopotential II

1969 • 17 citations

Calculated f, g, and h Single-Valence-Electron Atomic States with Exact Exchange for Al2+, Ca+, and Rb

1969 • 8 citations