Expansion methods for Adams–Gilbert equations. I. Modified Adams–Gilbert equation and common and fluctuating basis sets

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

The Theory of Groups and Quantum Mechanics

1931 • 2,841 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

Molecular Orbitals in Chemistry Physics and Biology

1965 • 774 citations

Quantum Theory of Many-Particle Systems. II. Study of the Ordinary Hartree-Fock Approximation

1955 • 448 citations

A “Level–Shifting” method for converging closed shell Hartree–Fock wave functions

1973 • 355 citations

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Virtual Orbitals in Hartree-Fock Theory

1970 • 274 citations

On the Solution of the Hartree-Fock Equation in Terms of Localized Orbitals

1961 • 248 citations

On methods for converging open-shell Hartree-Fock wave-functions

1974 • 208 citations

Sigma molecular orbital theory

1970 • 198 citations

Virtual Orbitals in Hartree–Fock Theory. II

1971 • 180 citations

Orbital Theories of Electronic Structure

1962 • 173 citations

Localized Orbitals for Molecular Quantum Theory. I. The Hückel Theory

1969 • 167 citations

General SCF operator satisfying correct variational condition

1973 • 165 citations

Modified Perturbation Theory for Atoms and Molecules Based on a Hartree–Fock φ

1968 • 157 citations

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

1965 • 142 citations

Localized Orbitals in Polyatomic Systems

1969 • 137 citations

Energy Bands and Optical Properties of NaCl

1971 • 104 citations

Non-Hermitian representations in localized orbital theories

1973 • 85 citations

On the coupling operator method

1974 • 82 citations

Multiconfiguration Self-Consistent-Field Theory for Localized Orbitals. I. The Orbital Equations

1972 • 73 citations

Electronic Structure of NaBr

1971 • 58 citations

Hartree-Fock energy bands in LiCl

1970 • 56 citations

Orbital Theories of Electronic Structure. II. Molecularly Invariant Orbitals

1965 • 55 citations

Energy Bands and the Optical Properties of LiCl

1970 • 53 citations

Self-Consistent Local Orbitals for Lithium Halide Crystals

1970 • 51 citations

Multiconfiguration self-consistent-field theory for localized orbitals. II. Overlap constraints, Lagrangian multipliers, and the screened interaction field

1974 • 44 citations

A generalization of the löwdin orthogonalization

2009 • 32 citations

Systematic Extensions of the Local-Orbitals Method

1973 • 29 citations

Localized Orbitals in Polyatomic Systems (II)

1971 • 29 citations

Hartree-fock determination of the energy bands and the optical properties of lithium bromide

1971 • 26 citations

Self-Consistent Local Orbitals for NaCl, NaBr, KCl, and KI

1971 • 25 citations

Distortion of interacting atoms and ions

1971 • 23 citations

Simplified Hartree-Fock Method for Calculating Ground-State Properties and Energy-Band Structures

1973 • 23 citations

Local Orbital Equations for Excited States

1971 • 18 citations

Pseudopotential Approaches to Localized Orbitals for Polyatomic Systems

1970 • 18 citations

How to resolve the orbital ambiguity to obtain the orbital set which is stable to an excitation

1974 • 18 citations

Single-center orbital localization

1974 • 16 citations

Approximation to the method of local orbitals

1973 • 16 citations

The spline representation: II. Shell orbitals and exponential spline bases

1975 • 14 citations

Localized orbitals for polyatomic systems (I)

1971 • 12 citations

A “pseudo-potential”study on Roothaan's open-shell system

1974 • 10 citations

Multiconfiguration self-consistent field, theory of localized orbitals: Choice of localization potential

1973 • 10 citations

Localized Orbitals for Polyatomic Systems. II. Open Shell Case

1971 • 10 citations

Effect of Various Choices of Localizing Potentials in the Adams—Gilbert Local-Orbitals Equations

1973 • 9 citations

Equivalence of Saunders' level-shifting method for Hartree-Fock equations and expansion method for modified Hartree-Fock equations

1975 • 8 citations

Localized Orbitals for Polyatomic Systems. IV. Case of Several Partially Filled Bands

1972 • 7 citations

Localized Orbitals for Polyatomic Systems. III. Open Shell Extended Hückel Approximation

1971 • 6 citations

Self-Consistent Localized Orbitals in Polyatomic Systems

1975 • 5 citations