A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

1971 • 9,621 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

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

1980 • 3,584 citations

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

1966 • 2,892 citations

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

1975 • 2,416 citations

Convergence acceleration of iterative sequences. the case of scf iteration

1980 • 2,376 citations

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

1979 • 2,075 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

1. A - C

1909 • 1,539 citations

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

1981 • 1,087 citations

Atomic polarizabilities and shielding factors

1962 • 866 citations

A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

1980 • 698 citations

A semi‐empirical <scp>MO</scp> theory for ionization potentials and electron affinities

1977 • 546 citations

A new method for large-scale Cl calculations

1972 • 507 citations

An efficient ab initio gradient program

1979 • 449 citations

Approximations to Hartree—Fock Perturbation Theory

1966 • 357 citations

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

1973 • 355 citations

A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients

1980 • 354 citations

Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions

1976 • 352 citations

Generalized brillouin theorem for multiconfigurational <scp>SCF</scp> theories

1968 • 322 citations

<scp>MCSCF</scp> optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem

1979 • 308 citations

Perturbed Hartree–Fock Theory. I. Diagrammatic Double-Perturbation Analysis

1969 • 289 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

Molecular hyperpolarizabilities. I. Theoretical calculations including correlation

1979 • 232 citations

The determination of molecular orbitals

1949 • 203 citations

The density matrix in self-consistent field theory I. Iterative construction of the density matrix

1956 • 197 citations

A multiconfigurational time-dependent hartree-fock approach

1979 • 191 citations

Time-dependent multiconfigurational Hartree–Fock theory

1980 • 155 citations

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

1980 • 153 citations

Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures

1979 • 145 citations

An order analysis of the particle–hole propagator

1977 • 138 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

Finite-field method calculations. IV. Higher-order moments, dipole moment gradients, polarisability gradients and field-induced shifts in molecular properties: Application to N2, CO, CN−, HCN and HNC

1978 • 128 citations

Time‐dependent Hartree–Fock calculations in the Pariser–Parr–Pople model. Applications to aniline, azulene and pyridine

1970 • 125 citations

A theory of self-consistent electron pairs. Computational methods and preliminary applications

1976 • 125 citations

Variation-Perturbation Expansions and Padé Approximants to the Energy

1970 • 111 citations

Direct determination of pair natural orbitals

1975 • 105 citations

Exponential transformation of molecular orbitals: A quadratically convergent SCF procedure. I. General formulation and application to closed-shell ground states

1980 • 80 citations

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 • 77 citations

Frequency dependent polarizabilities in a multiconfigurational time dependent Hartree-Fock approximation

1980 • 76 citations

A numerical study of the convergency of second and approximate second-order multiconfiguration Hartree-Fock procedures

1980 • 55 citations

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Numerical coupled hartree-fock parallel polarizabilities for FH and CO

1977 • 44 citations

Mode damping in multiconfigurational Hartree–Fock procedures

1980 • 41 citations

The calculation of second-order molecular properties at the configuration interaction level of accuracy

1980 • 36 citations

The optimization of MCSCF functions by application of the generalized brillouin theorem: The LiH2 potential energy surface

1977 • 32 citations

The calculation of ionization energies by perturbation, configuration interaction and approximate coupled pair techniques and comparisons with green's function methods for Ne, H2O and N2

1980 • 7 citations