The orthogonal gradient method. A simple method to solve the closed-shell, open-shell, and multiconfiguration SCF equations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems

1930 • 1,701 citations

Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method

1975 • 1,642 citations

The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

1928 • 1,512 citations

The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials

1951 • 565 citations

Note on Hartree's Method

1930 • 435 citations

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

1966 • 422 citations

MC-SCF. I. The multi-configuration self-consistent-field method

1973 • 330 citations

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

1968 • 322 citations

Self-consistent field, including exchange and superposition of configurations, with some results for oxygen

1939 • 244 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

General SCF operator satisfying correct variational condition

1973 • 165 citations

Complete multi-configuration self-consistent field theory

1967 • 164 citations

The Method of Optimized Valence Configurations: A Reasonable Application of the Multiconfiguration Self-Consistent-Field Technique to the Quantitative Description of Chemical Bonding

1970 • 142 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

On the basis of orbital theories

1955 • 120 citations

Analytical Methods in Hartree-Fock Self-Consistent Field Theory

1961 • 107 citations

Coupling Operator Method in the SCF Theory

1969 • 104 citations

Study of the Electronic Structure of Molecules. I. Molecular Wavefunctions and Their Analysis

1967 • 101 citations

Construction of Hybrid Orbitals

1960 • 93 citations

Self-Consistent-Field Theory. I. General Treatment

1963 • 88 citations

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

1972 • 73 citations

Extended Hartree—Fock Wavefunctions: General Theory of Optimized-Valence Configurations and Its Application to Diatomic Molecules

1967 • 70 citations

Construction of approximate best-hybrid orbitals

1961 • 69 citations

L’interaction de configuration comme méthode de calcul des orbitales moléculaires du champ self-consistent

1957 • 57 citations

Two-configuration, self-consistent field theory

1966 • 56 citations

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Generalized open shell SCF theory

1974 • 45 citations

Orbital Self-Consistent-Field Theory. I. General Theory for Multiconfigurational Wave Functions

1967 • 44 citations

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

1974 • 44 citations

The density matrix in self-consistent field theory - III. Generalizations of the theory

1957 • 43 citations

Some remarks about a generalized SCF coupling operator open shell theory

1975 • 37 citations

Doubly-occupied orbital MCSCF methods

1975 • 37 citations

Self-Consistent-Field Theory. II. The LCAO Approximation

1964 • 35 citations

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

1977 • 32 citations

A computational method of performing MC SCF calculations using bonded functions

1976 • 31 citations

On the derivation of necessary conditions on Hartree-Fock orbitals

1970 • 29 citations

Maximum-Overlap Directed-Hybrid Orbitals

1961 • 28 citations

A General SCF Formalism

1969 • 23 citations

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

1974 • 22 citations

Direct minimization of the energy functional in LCAO-MO density matrix formalism I. Closed and open shell systems

1975 • 21 citations

Orbital Self-Consistent-Field Theory. II. Natural Orbital Hamiltonian

1969 • 21 citations

Direct minimization of the Hartree—Fock expectation value of the hamiltonian

1972 • 16 citations

Two-By-Two Rotation Method Applied to Selected Multiconfiguration Wavefunctions

1972 • 16 citations

An iterative process to calculate the SCF open shell orbitals

1978 • 15 citations

On the MC SCF theory of closed-shell systems

1974 • 15 citations

Computation scheme for optimizing multiconfigurational wave‐functions

1976 • 14 citations

Direct minimization of the energy functional in the LCAO-MO density matrix formalism

1977 • 11 citations

General procedure for solving the open-shell SCF secular equations

1976 • 11 citations

Direct minimization of the energy functional in LCAO-MO density matrix formalism

1975 • 10 citations

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

1975 • 10 citations

Direct minimization of the energy functional in LCAO-MO density matrix formalism

1976 • 8 citations

Generalized Brillouin theorem and generalized forces in SCF and MC SCF theories and their Hartree-Fock limits

1976 • 6 citations