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

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

1955 • 3,424 citations

Successive Approximations by the Rayleigh-Ritz Variation Method

1933 • 707 citations

Numerische Berechnung der 2S-Terme von Ortho- und Par-Helium

1930 • 512 citations

General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation

1973 • 506 citations

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

1966 • 422 citations

Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

1972 • 376 citations

LiH Potential Curves and Wavefunctions for X 1Σ+, A 1Σ+, B 1Π, 3Σ+, and Π3

1972 • 361 citations

A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride

1966 • 359 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

The Method of Configuration Interaction

1977 • 319 citations

Wave mechanics : advanced general theory

1934 • 312 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

Orthogonalization Procedures and the Localization of Wannier Functions

1957 • 253 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

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

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

Optimized transformation of four center integrals

1974 • 110 citations

Electron Correlation and Separated-Pair Approximation. An Application to Berylliumlike Atomic Systems

1968 • 88 citations

Electron Correlation and Separated Pair Approximation in Diatomic Molecules. II. Lithium Hydride and Boron Hydride

1970 • 88 citations

Electron Correlation and Separated Pair Approximation in Diatomic Molecules. I. Theory

1970 • 84 citations

Introduction to the electron theory of small molecules

1977 • 77 citations

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

1977 • 71 citations

Integral transformations. A bottleneck in molecular quantum mechanical calculations

1972 • 71 citations

Modification of Nesbet's algorithm for the iterative evaluation of eigenvalues and eigenvectors of large matrices

1970 • 69 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

A General SCF Theory

1978 • 60 citations

Electron Correlation and Separated Pair Approximation in Diatomic Molecules. III. Imidogen

1970 • 59 citations

Many-Electron Wavefunctions Expanded in Spin-Adapted Antisymmetrized Products, and Their Expectation Values

1972 • 58 citations

Expectation Values of Many-Fermion Spin Eigenstates

1971 • 57 citations

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

1957 • 57 citations

Notes on iterative processes

1949 • 54 citations

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Pre-processing two-electron integrals for efficient utilization in many-electron self-consistent field calculations

1973 • 43 citations

A multiconfiguration method for excited states of atoms and molecules

2009 • 41 citations

Matrix Elements and Density Matrices for Many-Electron Spin Eigenstates Built from Orthonormal Orbitals

1972 • 38 citations

Generalized Brillouin theorem for multiconfigurational SCF theories

1969 • 37 citations

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

1956 • 34 citations

Implementing the SAAP Formalism. I. Serber-Type Spin Eigenfunctions by Direct Diagonalization

1972 • 33 citations

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

1977 • 32 citations

Advanced general theory

1934 • 28 citations

Best Choice for the Coupling Operators in the Open-Shell and Multiconfiguration SCF Methods

1968 • 21 citations

Symmetry restricted multiconfiguration annihilation of single excitations. II. Applications: Electronic states of methylnitrene

1978 • 18 citations

Recent applications of the multiconfiguration self-consistent field method to polarizabilities, excited states, van der waals forces, and triatomic surfaces

2009 • 12 citations

Symmetry-adapted-multiconfiguration SCF wavefunctions via symmetry-restricted annihilation of single excitations. I.

1977 • 11 citations

The two-electron integral transformation and two-body density matrix transformation

1975 • 11 citations