Theoretical foundations of purely semiempirical quantum chemistry

Quantum Mechanics

1961 • 16,366 citations

Approximate molecular orbital theory

1970 • 3,604 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

Linked-Cluster Expansions for the Nuclear Many-Body Problem

1967 • 1,258 citations

Quantum theory of atomic structure

1961 • 1,152 citations

The molecular orbital theory of organic chemistry

1969 • 918 citations

The theory of the electronic spectra of organic molecules

1964 • 694 citations

Studies in Perturbation Theory. IV. Solution of Eigenvalue Problem by Projection Operator Formalism

1962 • 621 citations

The molecular orbital theory of conjugated systems

1966 • 605 citations

Studies in Perturbation Theory. X. Lower Bounds to Energy Eigenvalues in Perturbation-Theory Ground State

1965 • 432 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

An Improvement in the π-Electron Approximation in LCAO MO Theory

1953 • 351 citations

Theory of Separability of Many-Electron Systems

1971 • 300 citations

Virtual Orbitals in Hartree-Fock Theory

1970 • 274 citations

Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules

1964 • 226 citations

Theory of Atomic Structure Including Electron Correlation. I. Three Kinds of Correlation in Ground and Excited Configurations

1969 • 222 citations

On the Pi-Electron Approximation and Its Possible Refinement

1956 • 216 citations

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

1966 • 203 citations

Atomic Bethe-Goldstone Equations. I. The Be Atom

1967 • 200 citations

Many-Electron Theory of Atoms and Molecules. II

1962 • 182 citations

Virtual Orbitals in Hartree–Fock Theory. II

1971 • 180 citations

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

1968 • 157 citations

Many-Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms

1972 • 151 citations

Ground States of Conjugated Molecules. I. Semiempirical SCF MO Treatment and Its Application to Aromatic Hydrocarbons

1965 • 135 citations

Consistency requirement in the Pariser-Parr-Pople model

1967 • 124 citations

Studies in perturbation theory

1964 • 96 citations

Atomic Many-Body Problem. I. General Theory of Correlated Wave Functions

1962 • 96 citations

On the development of semiempirical methods in the MO formalism

1969 • 91 citations

Atomic Bethe-Goldstone Calculation of the Hyperfine Structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Li</mml:mi><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mi> </mml:mi><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>P</mml:mi></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow><mml:mo>)</mml:mo></mml:math>

1970 • 77 citations

Many-Body Theories of the Electronic Structure of Atoms and Molecules

1971 • 77 citations

Many-Body Approach to Electron Correlation in Atoms and Molecules

1968 • 71 citations

Direct Calculation of Natural Orbitals by Many-Body Perturbation Theory: Application to Helium

1969 • 71 citations

Sigma and Pi Changes in Valence States of Pi-Electron Theory and One-Center Coulomb Repulsion Parameters

1965 • 56 citations

Exact Solution of the One-Band π-Electron Theory of Benzene

1970 • 52 citations

Complete configuration interaction calculation of singlet energy levels of benzene in ?-electron approximation

1965 • 51 citations

Pi-Electron Hamiltonian

1967 • 50 citations

A derivation of the exact pi-electron hamiltonian

1972 • 47 citations

Pi-Electron Hamiltonian. II. Inclusion of Self-Consistent Screening

1968 • 38 citations

Correlation Energy Calculations and Unitary Transformations for LiH

1968 • 38 citations

Towards an ab initio determinition of all the parameters which appear in semi-empirical quantum chemical theories

1972 • 36 citations

Force Constants in Hartree–Fock Theory

1970 • 21 citations

Convergence of valence bond and molecular orbital theories

1973 • 20 citations

Generalized Perturbation Theory and its Application to the Problem of the Description of Electron Correlation in Atoms and Molecules

1968 • 17 citations

On the theory of electron correlation in atoms and molecules: Relation between cluster expansion theory and the correlated wave functions method

1971 • 15 citations

Valence bond theory and the neglect of differential overlap

1970 • 13 citations

Further Significance of the Pariser Method for Evaluation of the One-Center Electron Repulsion Integral

1971 • 9 citations

On a relation proposed by Linderberg for the resonance integral in semi-empirical theories

1971 • 7 citations

On the theory of electron correlation in atoms and molecules. II. General cluster expansion theory and the general correlated wave functions method

1972 • 5 citations