A quadritically convergent hartree-fock (QC-SCF) method. Application to open shell orbital optimization and coupled perturbed hartree-fock calculations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

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

1970 • 4,990 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

Convergence acceleration of iterative sequences. the case of scf iteration

1980 • 2,376 citations

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

1981 • 1,087 citations

The polarization of laser light scattered by gases

1966 • 741 citations

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

1980 • 698 citations

PNO-CI and PNO-CEPA studies of electron correlation effects

1976 • 635 citations

A new method for large-scale Cl calculations

1972 • 507 citations

Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems

1974 • 477 citations

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

1981 • 410 citations

Measurement of the dispersion in polarizability anisotropies

1975 • 345 citations

Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms

1976 • 326 citations

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

1968 • 322 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

Gaussian-Expansion Methods for Molecular Integrals

1966 • 230 citations

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

1974 • 208 citations

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

1979 • 145 citations

Unitary-group approach to the many-electron correlation problem: Relation of Gelfand and Weyl tableau formulations

1976 • 140 citations

Absolute Determination of Refractive Indices of Gases at 47.7 Gigahertz

1965 • 131 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

The electrostatic calculation of molecular energies - II. Approximate wave functions and the electrostatic method

1954 • 115 citations

Variation-Perturbation Expansions and Padé Approximants to the Energy

1970 • 111 citations

SCF and CI calculations of the one-electron properties, polarizabilities and polarizability derivatives of the nitrogen molecule

1980 • 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

Moment Theory Bounds for the Second-Order Optical Properties of Atoms and Molecules

1972 • 78 citations

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

1980 • 76 citations

Measurements of depolarization ratios and polarizability anisotropies of gaseous molecules

1979 • 74 citations

Finite-field method calculations of molecular polarisabilities. II. Theoretical analysis of the correlation corrections with application to some pseudo-two-electron systems

1977 • 66 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

Finite-field method calculations of molecular polarisabilities. I. Theoretical basis and limitations of SCF and Galerkin treatments

1977 • 64 citations

Numerical SCF method for the calculation of static polarizabilities and hyperpolarizabilities for atoms, He through Ne

1979 • 62 citations

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

1980 • 55 citations

Comment on the use of the augmented matrix in MCSCF theory

1981 • 53 citations

The Unitary Group and the Many-Body Problem

1978 • 40 citations

Alternative Technique for the Calculation of Single-Determinant Open-Shell SCF Functions Which Are Eigenfunctions of S2

1970 • 22 citations

The convergence properties of direct methods of energy minimization with respect to linear coefficients in the LCAO-MO-SCF approach

1974 • 22 citations

Spin-Free Quantum Chemistry. XXI. Hartree-Fock theory

1979 • 20 citations