Optimization of orbitals for multiconfigurational reference states

Introduction to Numerical Analysis.

1981 • 5,717 citations

Function minimization by conjugate gradients

1964 • 4,653 citations

A Rapidly Convergent Descent Method for Minimization

1963 • 4,529 citations

Principles of the Theory of Solids

1972 • 4,083 citations

The Theory of Atomic Spectra

1935 • 2,476 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

Methods of Molecular Quantum Mechanics

1971 • 1,655 citations

The Hartree-Fock Method for Atoms

1979 • 1,111 citations

The Quantum Mechanics of Many-Body Systems

1961 • 935 citations

Nuclear Shell Theory

1963 • 923 citations

Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi-Electron Model of Cyclic Polyenes

1967 • 587 citations

Propagators in quantum chemistry

2004 • 573 citations

Elementary Theory Of Nuclear Shell Structure

2013 • 511 citations

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

1973 • 355 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

Studies in perturbation theory XIII. Treatment of constants of motion in resolvent method, partitioning technique, and perturbation theory

1968 • 215 citations

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

1974 • 208 citations

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

1956 • 197 citations

Complete multi-configuration self-consistent field theory

1967 • 164 citations

State vectors and propagators in many‐electron theory. A unified approach

1977 • 145 citations

Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem

1971 • 133 citations

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

1970 • 125 citations

The calculation of spin-restricted single-determinant wavefunctions

1974 • 122 citations

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

1970 • 113 citations

A new procedure for Roothaan's symmetry-restricted open-shell SCF method

1976 • 112 citations

Projection Operators in Hartree-Fock Theory

1973 • 106 citations

Optimization of SCF LCAO wave functions

1970 • 103 citations

A vector space approach to models and optimization

1978 • 92 citations

Self-consistent molecular orbital methods. XVI. Numerically stable direct energy minimization procedures for solution of Hartree–Fock equations

1976 • 79 citations

Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Σ+ and d 1Σ+ states of NH

1977 • 71 citations

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

1969 • 71 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

Convergence behavior of some multiconfiguration methods

1976 • 63 citations

Orbital theories of molecules and solids

1974 • 59 citations

The incorporation of quadratic convergence into open-shell self-consistent field equations

1970 • 57 citations

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

1973 • 56 citations

Ground and excited states of the diatoms CN and AlO

1974 • 54 citations

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Brillouin's theorem in Roothaan's open-shell SCF method

1972 • 52 citations

Brillouin's theorem and the Hellmann-Feynman theorem for Hartree-Fock wave functions

1971 • 45 citations

Coupled multiconfiguration self-consistent field (MC SCF) perturbation theory

1975 • 44 citations

A computational method of performing MC SCF calculations using bonded functions

1976 • 31 citations

Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

1973 • 31 citations

On the derivation of necessary conditions on Hartree-Fock orbitals

1970 • 29 citations

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

1975 • 25 citations

Analytic techniques for the coupled multiconfiguration <scp>SCF</scp> perturbation theory

1977 • 24 citations

Comparison of minimization procedures for UHF wave functions

1971 • 23 citations

A General SCF Formalism

1969 • 23 citations

TheMC SCF theory: Method of one-electron Hamiltonian

1972 • 22 citations

Molecular MCSCF calculations by direct minimization

1975 • 20 citations

Analysis of the random phase approximation for atomic 'open-shell' systems

1975 • 16 citations

Improved convergence of open-shell SCF calculations

1976 • 10 citations

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

1975 • 10 citations

Molecular MCSCF calculations by direct minimization

1976 • 6 citations

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

1976 • 6 citations

Convergence criteria for the Hartree iterative solution of the general self-consistent field equations

1976 • 5 citations