Ab initiocalculations with small ellipsoidal gaussian basis sets. II

An efficient method for finding the minimum of a function of several variables without calculating derivatives

1964 • 4,391 citations

On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

1950 • 2,996 citations

Methods of Molecular Quantum Mechanics

2009 • 412 citations

Studies in Configuration Interaction: The First-Row Diatomic Hydrides

1969 • 395 citations

A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

1966 • 359 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an Example

1967 • 337 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Orthogonalization Procedures and the Localization of Wannier Functions

1957 • 253 citations

Self-Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane

1965 • 142 citations

Approximateab initiocalculations on polyatomic molecules

1967 • 99 citations

Ab initio calculations on large molecules using molecular fragments. Preliminary investigations

1969 • 67 citations

SCF-MO's and Molecular Properties of Methane

1968 • 65 citations

Criteria for bond orbitals and optimum hybrids

1968 • 60 citations

Molecular modelling with spherical Gaussians

1970 • 51 citations

Floating Spherical Gaussian Orbital Model of Molecular Structure. VI. Double-Gaussian Modification

1969 • 42 citations

Ab initiocalculations with small ellipsoidal gaussian basis sets. I

1971 • 18 citations

Convergent S. C. F. Wave Function and Properties of the Ammonia Molecule

1965 • 16 citations

Molecular integrals in terms of ellipsoidal gaussian-type orbitals

1971 • 6 citations