The Method of Configuration Interaction

Quantum Mechanics

1961 • 16,366 citations

Note on an Approximation Treatment for Many-Electron Systems

1934 • 13,955 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

Methods of Mathematical Physics

1989 • 8,443 citations

The algebraic eigenvalue problem

1965 • 5,953 citations

The Algebraic Eigenvalue Problem

1966 • 5,231 citations

An iteration method for the solution of the eigenvalue problem of linear differential and integral operators

1950 • 4,159 citations

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

Methods of Mathematical Physics

1954 • 3,417 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

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods

1966 • 2,892 citations

Configuration interaction calculations on the nitrogen molecule

1974 • 2,810 citations

The Theory of Atomic Spectra

1935 • 2,476 citations

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices

1975 • 2,416 citations

Quantum mechanics of many-electron systems

1929 • 1,690 citations

Computational Methods of Linear Algebra

1964 • 1,640 citations

Structure of Fermion Density Matrices

1963 • 1,434 citations

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

Canonical Configurational Interaction Procedure

1960 • 1,309 citations

Linked-Cluster Expansions for the Nuclear Many-Body Problem

1967 • 1,258 citations

Individualized configuration selection in CI calculations with subsequent energy extrapolation

1974 • 1,246 citations

The Theory of Complex Spectra

1929 • 1,198 citations

Short-range correlations in nuclear wave functions

1960 • 1,194 citations

Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects

1955 • 1,103 citations

Energy extrapolation in CI calculations

1975 • 1,001 citations

PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane

1973 • 988 citations

Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1972 • 869 citations

On the Nonorthogonality Problem

1970 • 749 citations

Electric Dipole Polarizability of Atoms by the Hartree—Fock Method. I. Theory for Closed-Shell Systems

1965 • 740 citations

Successive Approximations by the Rayleigh-Ritz Variation Method

1933 • 707 citations

Reduced Density Matrices in Quantum Chemistry

1976 • 700 citations

The World of Quantum Chemistry

1974 • 678 citations

Group Theory and its Applications

1971 • 663 citations

The QR Transformation A Unitary Analogue to the LR Transformation--Part 1

1961 • 657 citations

Natural Orbitals in the Quantum Theory of Two-Electron Systems

1956 • 648 citations

Finite-dimensional representations of the group of unimodular matrices

1950 • 637 citations

Über eine neue Methode zur Lösung gewisser Variationsprobleme der mathematischen Physik.

1909 • 634 citations

Correlation problems in atomic and molecular systems III. Rederivation of the coupled‐pair many‐electron theory using the traditional quantum chemical methodst

1971 • 625 citations

The Ground State of the Hydrogen Molecule

1933 • 609 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 citations

Gruppentheorie und ihre Anwendung auf die Quantenmechanik der Atomspektren

1931 • 587 citations

Configuration interaction in orbital theories

1955 • 583 citations

The fundamental principles of quantum mechanics

1937 • 582 citations

Handbook for Automatic Computation

1971 • 535 citations

Many-Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many-Electron Correlations

1962 • 523 citations

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

1930 • 512 citations

Gruppentheorie und Quantenmechanik

1929 • 500 citations

Many-Body Perturbation Theory Applied to Atoms

1964 • 492 citations

�ber den Grundzustand des Heliumatoms

1928 • 488 citations

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

1974 • 477 citations

Gruppentheorie und Quantenmechanik

1928 • 459 citations

Quantum Theory of Many-Particle Systems. II. Study of the Ordinary Hartree-Fock Approximation

1955 • 448 citations

Self-Consistent Perturbation Theory. I. Finite Perturbation Methods

1968 • 442 citations

The Rayleigh-Schrodinger perturbation and the linked-diagram theorem for a multi-configurational model space

1974 • 442 citations

Colloques Internationaux du Centre National de la Recherche Scientifique.

1958 • 436 citations

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

1966 • 422 citations

The Theory and Calculation of Screening Constants

1930 • 419 citations

Studies in Configuration Interaction: The First-Row Diatomic Hydrides

1969 • 395 citations

The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices

1959 • 389 citations

Handbook for Automatic Computation

1967 • 388 citations

The Variation Method in Quantum Chemistry

1974 • 374 citations

Table of molecular integrals

1955 • 373 citations

The QR Transformation--Part 2

1962 • 360 citations

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

1966 • 359 citations

Cohesion in Monovalent Metals

1930 • 357 citations

Electronic Population Analysis of Molecular Wavefunctions

1967 • 349 citations

Molecular Energy Levels and Valence Bonds

1931 • 340 citations

Sur la détermination des premiers états d'un système de fermions dans le cas dégénéré

1958 • 338 citations

The Calculation of Matrix Elements for Lewis Electronic Structures of Molecules

1933 • 330 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed-shell states

1975 • 309 citations

The Normal State of the Hydrogen Molecule

1933 • 307 citations

Group Theory and the Many Body Problem

1968 • 291 citations

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde

1969 • 284 citations

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2, BH, BH3, CH4, CH−3, NH3 (planar and pyramidal), H2O, OH+3, HF and the Ne atom

1975 • 277 citations

Alternant molecular orbital method

1967 • 277 citations

Angular Momentum Wavefunctions Constructed by Projector Operators

1964 • 276 citations

Virtual Orbitals in Hartree-Fock Theory

1970 • 274 citations

On the intensity of total scattering of X-rays

1929 • 268 citations

The electronic structure of nitrogen dioxide. I. Multiconfiguration self-consistent-field calculation of the low-lying electronic states

1975 • 263 citations

The irreducible tensor method for molecular symmetry groups.

2006 • 261 citations

Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C

1970 • 260 citations

An application of perturbation theory ideas in configuration interaction calculations

1968 • 256 citations

Molecular Orbital Calculations of the Lower Excited Electronic Levels of Benzene, Configuration Interaction Included

1950 • 246 citations

The irreducible tensor method for molecular symmetry groups

1963 • 241 citations

Improved Quantum Theory of Many-Electron Systems. I. Construction of Eigenfunctions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mover><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mrow><mml:mi>^</mml:mi></mml:mrow></mml:mover><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Which Satisfy Pauli's Principle

1967 • 237 citations

Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many-Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation

1964 • 235 citations

Computational Methods for Large Molecules and Localized States in Solids

1973 • 225 citations

The electronic structure of atoms and molecules : a survey of rigorous quantum mechanical results

1972 • 224 citations

Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction

1973 • 220 citations

Properties and Uses of Natural Orbitals

1972 • 220 citations

Computer Programs for Electronic Wave-Function Calculations

1963 • 217 citations

Atomic Bethe-Goldstone Equations. III. Correlation Energies of Ground States of Be, B, C, N, O, F, and Ne

1968 • 210 citations

Improved Quantum Theory of Many-Electron Systems. V. The Spin-Coupling Optimized GI Method

1969 • 209 citations

The density matrix in many-electron quantum mechanics II. Separation of space and spin variables; spin coupling problems

1961 • 207 citations

Symmetry : an introduction to group theory and its applications

1963 • 207 citations

Many-Electron Theory of Nonclosed-Shell Atoms and Molecules. I. Orbital Wavefunction and Perturbation Theory

1966 • 203 citations

The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices

1973 • 199 citations

Sigma molecular orbital theory

1970 • 198 citations

Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2+

1966 • 192 citations

Automatic Fundamental Calculations of Molecular Structure

1956 • 191 citations

Quantum Theory of Matter

1977 • 190 citations

Virtual Orbitals in Hartree–Fock Theory. II

1971 • 180 citations

Algorithm for Diagonalization of Large Matrices

1965 • 178 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

Configuration-interaction study of atoms. I. Correlation energies of B, C, N, O, F, and Ne

1974 • 171 citations

A b i n i t i o SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree–Fock limit

1975 • 167 citations

Nature of the Configuration-Interaction Method inAb InitioCalculations. I. Ne Ground State

1970 • 165 citations

The Use of Perturbation Methods for the Study of the Effects of Configuration Interaction

1967 • 164 citations

All-valence-electron configuration mixing calculations for the characterization of the 1(π, π*) states of ethylene

1975 • 163 citations

Natural Expansion of the First‐Order Density Matrix for a Spin‐Projected Single Determinant

1964 • 162 citations

Spin-Free Quantum Chemistry

1964 • 161 citations

Conformal algebra in space-time and operator product expansion

1973 • 160 citations

$Ax = \lambda Bx$ and the Generalized Eigenproblem

1970 • 155 citations

Selection of the Proper Canonical Roothaan-Hartree-Fock Orbitals for Particular Applications. I. Theory

1972 • 155 citations

The Jacobi method for real symmetric matrices

1966 • 152 citations

Contribution of atomic orbital integrals to symmetry orbital integrals

1973 • 148 citations

Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States

1968 • 143 citations

A b i n i t i o study of the π-electron states of t r a n s-butadiene

1975 • 138 citations

Atomic Hyperfine Structure. II. First-Order Wave Functions for the Ground States of B,C,N,O, and F

1969 • 137 citations

Combined SCF and CI Method for the Calculation of Electronically Excited States of Molecules: Potential Curves for the Low-Lying States of Formaldehyde

1970 • 136 citations

Configuration Interaction Description of Electron Correlation

1974 • 135 citations

Studies in Configuration Interaction. I. Matrix Elements between Spin-Coupled Functions

1966 • 134 citations

Calculation of the eigenvalues of a symmetric tridiagonal matrix by the method of bisection

1967 • 132 citations

CI method for the study of general molecular potentials

1968 • 132 citations

Ab Initio Potential Curve for the X 3Σg− State of O2

1971 • 130 citations

Electronic Wave Functions for Atoms. I. Ground State of Be

1968 • 130 citations

Group Algebra, Convolution Algebra, and Applications to Quantum Mechanics

1967 • 129 citations

Configuration-interaction study of atoms. II. Electron affinities of B, C, N, O, and F

1974 • 128 citations

Molecular Binding Energies

1966 • 127 citations

Theoretical Calculation of the Potential Curves of the Be2 Molecule

1967 • 125 citations

Valence excited states of CH. I. Potential curves

1973 • 125 citations

Theoretical study of curve crossing: ab initio calculations on the four lowest 1Σ+ states of LiF

1974 • 120 citations

Numerical Analysis of Symmetric Matrices

1974 • 118 citations

The theoretical description of the (ππ*) excited states of ethylene

1969 • 118 citations

Householder's tridiagonalization of a symmetric matrix

1968 • 116 citations

Theoretical Study of the Geometry and Spectrum of Nitrous Oxide

1968 • 116 citations

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

1970 • 113 citations

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules II. The Electronic States and Spectrum of Pyrazine

1971 • 112 citations

The Solution of Problems Involving Permutation Degeneracy

1934 • 111 citations

Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions

1959 • 111 citations

Optimized transformation of four center integrals

1974 • 110 citations

Non-empirical calculations on the electronic spectrum of butadiene

1972 • 109 citations

Simplification in Finding Symmetry-Adapted Eigenfunctions

1956 • 109 citations

New iterative methods for solution of the eigenproblem

1966 • 108 citations

Direct determination of pair natural orbitals

1975 • 105 citations

Householder's Method for the Solution of the Algebraic Eigenproblem

1960 • 105 citations

A method of gradients for the calculation of the characteristic roots and vectors of a real symmetric matrix

1951 • 104 citations

Atomic Multiconfiguration Self-Consistent-Field Wavefunctions

1969 • 98 citations

TheQR andQL algorithms for symmetric matrices

1968 • 98 citations

SPIN-COUPLED WAVE FUNCTIONS FOR ATOMS AND MOLECULES

1968 • 98 citations

Comparison of the molecular structure and spectra of benzene and borazine

1970 • 96 citations

Matrix Elements between Bonded Functions

1966 • 95 citations

Theoretical Study of the LiH Molecule

1968 • 92 citations

Theoretical Study of the Σ+1, 3Σ+, 3Π, 1Π States of NaLi and the Σ+2 State of NaLi+

1970 • 90 citations

Alternative Basis for the Theory of Complex Spectra

1973 • 90 citations

The evaluation of eigenvalues and eigenvectors of real symmetric matrices by simultaneous iteration

1970 • 88 citations

Reduction of the symmetric eigenproblemAx=λBx and related problems to standard form

1968 • 88 citations

MANY-ELECTRON THEORY OF ATOMS AND MOLECULES

1961 • 85 citations

Convergence studies in configuration interaction calculations

1968 • 83 citations

Error bounds in the Rayleigh-Ritz approximation of eigenvectors

1960 • 79 citations

Electronic Structure of the B2 Molecule

1967 • 79 citations

Construction of the hamiltonian matrix in large configuration interaction calculations

1973 • 78 citations

Open-Shell Orthogonal Molecular Orbital Theory

1967 • 78 citations

The Calculation of the Eigenvectors of Codiagonal Matrices

1958 • 77 citations

Ab initio study of the X2Π and A2Σ+ states of OH. I. Potential curves and properties

1974 • 77 citations

Calcul des Fonctions D'Onde Moléculaire.

1959 • 76 citations

Mathematical and theoretical physics

1970 • 74 citations

Electronic Energy Levels of Molecular Oxygen

1953 • 73 citations

A pattern calculus for the unitary group approach to the electronic correlation problem

2009 • 73 citations

Molecular Orbital Theory

1967 • 72 citations

Integral transformations. A bottleneck in molecular quantum mechanical calculations

1972 • 71 citations

A study of the ground state wave function of carbon monoxide

1970 • 71 citations

Variation Theorem for Excited States

1958 • 69 citations

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

1970 • 69 citations

Electronic Wave Functions for Atoms. IV. Ground State of Ne

1970 • 68 citations

On the calculation of natural orbitals by perturbation theory

1973 • 67 citations

Properties of the benzene molecule near the Hartree-Fock limit

1973 • 67 citations

Variational approach to the many-body problem

1965 • 64 citations

Many-Body Perturbation-Theory Calculations for Excited Molecular States

1973 • 62 citations

�ber nicht kombinierende Terme in der neueren Quantentheorie. II. Teil

1927 • 62 citations

Mixed V states

1974 • 62 citations

Matrix elements in configuration interaction calculations

1974 • 60 citations

Remarks on the Description of Excited Electronic States by Configuration Interaction Theory and a Study of the (π → π*1) State of H2CO

1972 • 59 citations

Use of double cosets in constructing integrals over symmetry orbitals

1975 • 58 citations

The LLT and QR methods for symmetric tridiagonal matrices

1963 • 58 citations

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

1972 • 58 citations

The unitary group formulation of the N- particle problem

2009 • 57 citations

Expectation Values of Many-Fermion Spin Eigenstates

1971 • 57 citations

Multiconfiguration Wavefunctions for the Water Molecule

1971 • 57 citations

�ber nicht kombinierende Terme in der neueren Quantentheorie

1927 • 56 citations

An algorithm for generating projective reduction formulas for matrix elements of many-electron wavefunctions

1966 • 56 citations

Spin-Free Quantum Chemistry.^1a III. Bond Functions and the Pauling Rules

1966 • 55 citations

An Ab Initio calculation of the spin dipole‐dipole parameters for methylene

1973 • 55 citations

Mathematical Problems in the Complete Quantum Predictions of Chemical Phenomena

1960 • 55 citations

The implicitQL algorithm

1968 • 54 citations

Comparison of configuration interaction expansions based on different orbital transformations

2009 • 52 citations

Quantentheorie der chemischen Bindung f�r mehratomige Molek�le

1931 • 52 citations

Alternative basis for the theory of complex spectra. II

1976 • 50 citations

Theoretical Description of Molecular Rydberg States: B Σ+1 and Lowest Σ+3 States of BH

1971 • 50 citations

Recent progress beyond the hartree-fock method for diatomic molecules: The method of optimized valence configurations

2009 • 48 citations

Efficient generation of configuration interaction matrix elements

1975 • 48 citations

Spin recoupling and n-electron matrix elements

1975 • 47 citations

Chemistry without spin

1970 • 46 citations

CI calculations for the inversion barrier of ammonia

1974 • 46 citations

Introduction to Quantum Mechanics

2009 • 45 citations

Approximate Natural Orbitals for Four-Electron Systems

1965 • 43 citations

Optimal gradient minimization scheme for finite element eigenproblems

1972 • 43 citations

Projected Hartree Product Wavefunctions

1968 • 43 citations

An efficient method for large scale configuration interaction calculations

1975 • 43 citations

Projected Hartree Product Wavefunctions. II. General Considerations of Young Operators

1969 • 42 citations

EISPACK — A package of matrix eigensystem routines

1974 • 42 citations

Electron repulsion integrals and symmetry adapted charge distributions

1973 • 41 citations

Configuration interaction by the method of bonded functions, some preliminary calculations

1974 • 39 citations

Symmetry Properties of Reduced Density Matrices and Natural p-States

1970 • 39 citations

Correlation Energy of the Ground State of C

1970 • 38 citations

Genealogical Electronic Spin Eigenfunctions and Antisymmetric Many-Electron Wavefunctions Generated Directly from Young Diagrams

1974 • 38 citations

Solutions of Ax = gamma Bx1

1951 • 38 citations

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

1972 • 38 citations

Projection of Exact Spin Eigenfunctions

1969 • 37 citations

Lie algebras in quantum chemistry: Symmetrized orbitals

1973 • 37 citations

The calculation of the electric dipole moment of CO

2009 • 37 citations

Calculation of Natural Orbitals and Wavefunctions by Perturbation Theory

1968 • 36 citations

The eigenvalue problem for symmetric matrices of high order

1974 • 36 citations

Diffuse Orbitals in Lower States of the Oxygen Molecule

1971 • 36 citations

The Symmetric Groups and Calculation of Energies of n-Electron Systems in Pure Spin States

1973 • 35 citations

Electronic wave functions VIII. A calculation of the ground states Na ⁺ , Ne and F ^-

1952 • 34 citations

Ergebnisse der exakten naturwissenschaften

1964 • 34 citations

Matrix elements for spin‐adapted configurations

1974 • 34 citations

Symmetry-Adapted Functions Belonging to the Symmetric Groups

1960 • 33 citations

RationalQR transformation with Newton shift for symmetric tridiagonal matrices

1968 • 33 citations

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

1972 • 33 citations

Spin-Free Self-Consistent-Field Theory

1968 • 32 citations

Construction and use of atomicL-S eigenfunctions

1968 • 32 citations

Electronic wave functions IX. Calculations for the three lowest states of the beryllium atom

1953 • 32 citations

Applications of Spinor Invariants in Atomic Physics

1956 • 30 citations

A general method for obtaining Clebsch-Gordan coefficients of finite groups. I. Its application to point and space groups

1974 • 30 citations

Invariance of inner shell correlation energy with geometry changes in a polyatomic molecule

1970 • 29 citations

𝑆𝑂𝑅-methods for the eigenvalue problem with large sparse matrices

1974 • 29 citations

An algorithm for the use of symmetry in molecular self-consistent-field calculations

1973 • 28 citations

Symmetry eigenfunctions suitable for many‐electron theories and calculations. I. Mainly atoms

1973 • 27 citations

On Sturm Sequences for Tridiagonal Matrices

1960 • 26 citations

Electronic wave functions X. A calculation of eight variational poly-detor wave functions for boron and carbon

1953 • 25 citations

Simultaneous linear equations and the determination of eigenvalues

1953 • 24 citations

Construction of Symmetry-Adapted Functions in the Many-Particle Problem

1961 • 24 citations

Waller–Hartree spin‐free method

1974 • 24 citations

Spin-Free Computation of Matrix Elements. I. Group-Theoretical Computation of Pauling Numbers

1971 • 24 citations

Matrix Elements of Spin-Interaction Operators

1967 • 24 citations

The use of projection operators in the configuration interaction problem

1958 • 24 citations

The use of site symmetry in constructing symmetry adapted functions

1973 • 23 citations

Eigenfunctions of spin and orbital angular momentum by the projection operator technique

1971 • 22 citations

The calculation of matrix elements for valence bond functions

1969 • 22 citations

Calculation of Exact Eigenfunctions of Spin and Orbital Angular Momentum Using the Projection Operator Method

1963 • 22 citations

Théorie quantique de la molécule HF

1953 • 22 citations

More Efficient Method for the Basis Transformation of Electron Interaction Integrals

1970 • 22 citations

Table of Sanibel (spin projection) coefficients

1966 • 22 citations

Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin

1973 • 21 citations

On the number of configurations in anN-electron system

1966 • 21 citations

Symmetry adapted functions and normalized spherical harmonic (NSH) Hamiltonians for the point groups Oh, Td, D4h, D2d, C4v, D2h, C2v

1974 • 21 citations

Berechnung von Eigenwerten und Eigenvektoren normaler Matrizenpaare durch Ritz‐Iteration

1973 • 20 citations

Correlations between tetrahedrally localized orbitals

1968 • 20 citations

Accurate Atomic and Molecular Wave Functions Without Exchange

1968 • 20 citations

Nonrelativistic configuration interaction calculations for the ground state of the vanadium atom

1975 • 20 citations

The generalized eigenvalue problem in quantum chemistry

1974 • 20 citations

Electronic wave functions - A calculation of eight variational wave functions for C1, C1 ^- , S and S ^-

1954 • 20 citations

A thorough analysis and exposition of the four-index transformation

1974 • 19 citations

Calculation of eigenvectors of large matrices

1974 • 19 citations

Configuration interaction procedure based on the calculation of perturbation theory natural orbitals: Applications to H2 and LiH

1974 • 18 citations

Incorporating origin shifts into the QR algorithm for symmetric tridiagonal matrices

1970 • 18 citations

Solution of large configuration mixing matrices arising in partitioning technique and applications to the generalized eigenvalue problem

1975 • 18 citations

Projected Hartree Product Wavefunctions. V. Density Matrices and Operators Containing Spin

1970 • 18 citations

Diatomic molecule symmetry eigenfunctions by direct diagonalization

1970 • 18 citations

Commuting-Operator Approach to Group Representation Theory

1970 • 18 citations

MC–SCF and CI calculations for the ammonia molecule

1973 • 18 citations

Valence-Bond Resonance Structures for a Triplet State

1960 • 17 citations

Computer Generation of Molecular Symmetry Orbitals

1972 • 16 citations

Evaluation of Matrix Elements of Spin-Dependent Operators for N-Electron Systems. I One-Body Operators

1972 • 16 citations

The use of average natural orbitals for configuration interaction calculations on the Boron Hydride molecule

1973 • 16 citations

Application of perturbation theory in large configuration interaction calculations

1976 • 15 citations

Electron g3 Configurations in LS Coupling

1972 • 15 citations

Electronic wave functions IV. Some general theorems for the calculation of Schrödinger integrals between complicated vector-coupled functions for many-electron atoms

1951 • 14 citations

Nonorthogonal configuration interaction study of the ground state of BeH2

1973 • 14 citations

On the Coding of Jacobi's Method for Computing Eigenvalues and Eigenvectors of Real Symmetric Matrices

1963 • 14 citations

The construction of symmetry-adapted functions in configuration interaction calculations for molecules with one principal axis of symmetry

2009 • 13 citations

The synthetic construction of spin eigenfunctions in second quantization representation

1975 • 13 citations

Eine Approximation der Löwdinschen natürlichen Orbitale für Moleküle mit einer Green-Funktion-Methode

1972 • 13 citations

Antisymmetric Projection in the Approximation of No Spin-Orbit Coupling

1968 • 12 citations

A numerical method to obtain a symmetry-adapted basis from the hamiltonian or a similar matrix

1967 • 12 citations

Dual-Space-Operator Technique to Build Symmetry-Adapted Wave Functions. I. Molecules with Abelian Symmetry Group

1970 • 12 citations

Virtual orbitals, excitation energies, and oscillator strengths

1973 • 12 citations

Dual-Space Operator Technique to Build Symmetry-Adapted Wave Functions. II. Occupation-Branching-Number Representation for Molecules with Abelian Symmetry Groups

1970 • 12 citations

First- and Second-Order Density Matrices of Symmetry-Projected Single-Determinant Wavefunctions

1969 • 11 citations

On the formulation of spin‐free quantum chemistry

1968 • 11 citations

Local Permutational Symmetry and the Separated-Atom Limit

1969 • 10 citations

Atomic Wave Functions for the Ground States of Na+, Ne, and F-

1961 • 10 citations

Symmetries of n‐electron wave functions under various spatial groups

1974 • 9 citations

Evaluation of matrix elements of spin-dependent operators for N -electron systems. II Two-body operators

1973 • 9 citations

Spin‐Dependent Operators in the Occupation‐Branching Number Representation

1972 • 8 citations

On Finding the Eigenvalues of Real Symmetric Tridiagonal Matrices

1966 • 8 citations

AB Initio Computation of Molecular Structures Through Configuration Interaction

1973 • 8 citations

Localized Orbitals in the Theory of Correlated Wavefunctions

1971 • 7 citations

A simple algorithm for the construction of genealogical spin functions

1975 • 7 citations

Calculation of the brueckner orbitals and generalized natural orbitals

1975 • 7 citations

Matrix Elements of Spin-Dependent Operators over Total Molecular Wavefunctions

1970 • 6 citations

Group Theory and the Molecular Configuration Interaction Problem

1969 • 4 citations

An unconventional approach to discrete point groups of symmetry elements in quantum mechanics

1971 • 4 citations

The calculation of cubic harmonics

1968 • 3 citations

3 F 2 Representations for Spin Projection Coefficients

1971 • 3 citations

Computer-aided construction of symmetry adapted wave functions and matrix elements

1968 • 3 citations

The evaluation of molecular electronic matrix elements using the symmetric group

1974 • 2 citations

Angular momentum adapted wavefunctions and their reduced transition density matrices

1974 • 2 citations

Simplification of Kronecker products for the representations of point groups having only one n‐fold axis with n ≧ 3

1974 • 1 citations