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

Matrix Iterative Analysis

2000 • 5,826 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 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

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

1979 • 308 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 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

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

1979 • 145 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

Extended Hartree—Fock Ground-State Wavefunctions for the Lithium Molecule

1967 • 131 citations

New Techniques for the Computation of Multiconfiguration Self-Consistent Field (MCSCF) Wavefunctions

1972 • 116 citations

Molecular <scp>MC</scp>–<scp>SCF</scp> calculations

1970 • 113 citations

Applicability of Roothaan's Self-Consistent Field Theory

1960 • 107 citations

Analytical Methods in Hartree-Fock Self-Consistent Field Theory

1961 • 107 citations

Coupling Operator Method in the SCF Theory

1969 • 104 citations

Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions

1976 • 95 citations

Self-Consistent-Field Theory. I. General Treatment

1963 • 88 citations

On the coupling operator method

1974 • 82 citations

The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

1969 • 71 citations

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

1967 • 70 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

Convergence behavior of some multiconfiguration methods

1976 • 63 citations

Multiconfiguration self-consistent field (MCSCF) theory for excited states

1973 • 56 citations

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Generalized open shell SCF theory

1974 • 45 citations

On convergence guarantees for the multi-configuration self-consistent field theory

1973 • 44 citations

Some remarks about a generalized SCF coupling operator open shell theory

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

Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

1973 • 31 citations

A computational method of performing MC SCF calculations using bonded functions

1976 • 31 citations

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

1979 • 29 citations

Improved convergence of self‐consistence procedures in the <scp>MC SCF</scp> theory

1975 • 25 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

Molecular MCSCF calculations by direct minimization

1975 • 20 citations

Self-Consistent-Field Theory. III. General Treatment for Excited States

1964 • 19 citations

Self-Consistent-Field Theory. IV. LCAO Approximation for Excited States

1964 • 19 citations

An algorithm to solve open and closed-shell and restricted MC–SCF equations

1979 • 18 citations

Ab-initio SCF calculations by a generalized coupling operator method

1976 • 15 citations

Computation scheme for optimizing multiconfigurational wave‐functions

1976 • 14 citations

General procedure for solving the open-shell SCF secular equations

1976 • 11 citations

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

1977 • 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