HONDO: A General Atomic and Molecular Electronic Structure System

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

On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I

1956 • 5,595 citations

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Zur Quantentheorie der Molekeln

1927 • 4,387 citations

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

1980 • 3,584 citations

Modern quantum chemistry

1982 • 2,700 citations

Modern quantum chemistry

1966 • 2,558 citations

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

1975 • 2,416 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms

1984 • 2,088 citations

Theoretical models incorporating electron correlation

2009 • 1,556 citations

Self-Consistent Orbitals for Radicals

1954 • 1,548 citations

Reaction path Hamiltonian for polyatomic molecules

1980 • 1,397 citations

Approximate fourth‐order perturbation theory of the electron correlation energy

1978 • 1,337 citations

Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

1980 • 1,192 citations

The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−

1977 • 812 citations

Über den Zusammenhang des Abschlusses der Elektronengruppen im Atom mit der Komplexstruktur der Spektren

1925 • 800 citations

Elementary processes of photochemical reactions

1926 • 774 citations

Evaluation of molecular integrals over Gaussian basis functions

1976 • 753 citations

Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp>ab‐initio calculations

1982 • 703 citations

On finding transition states

1981 • 702 citations

Introduction to Quantum Mechanics

2006 • 610 citations

A b i n i t i o analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24

1988 • 476 citations

A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

1976 • 451 citations

Charge Transfer Processes in Condensed Media

1979 • 440 citations

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

1972 • 376 citations

Frequency dependent nonlinear optical properties of molecules

1986 • 363 citations

Electric-field induced intramolecular electron transfer in spiro .pi.-electron systems and their suitability as molecular electronic devices. A theoretical study

1990 • 362 citations

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

1973 • 355 citations

A semiclassical treatment of electron-exchange reactions. Application to the hexaaquoiron(II)-hexaaquoiron(III) system

1980 • 330 citations

Corresponding Orbitals and the Nonorthogonality Problem in Molecular Quantum Mechanics

1967 • 321 citations

Analytic gradients from correlated wave functions via the two-particle density matrix and the unitary group approach

1980 • 301 citations

One-Electron Properties of Near-Hartree–Fock Wavefunctions. I. Water

1968 • 291 citations

Derivative Hartree—Fock theory to all orders

1984 • 260 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1970 • 205 citations

An efficient a b i n i t i o method for computing infrared and Raman intensities: Application to ethylene

1979 • 199 citations

Molecular symmetry and closed‐shell <scp>SCF</scp> calculations. I

1977 • 177 citations

A second order MCSCF method for large CI expansions

1981 • 153 citations

Spin-restricted open-shell self-consistent-field theory

1973 • 146 citations

Direct inversion in the iterative subspace (DIIS) optimization of open-shell, excited-state, and small multiconfiguration SCF wave functions

1986 • 138 citations

Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene

1979 • 134 citations

Ab initiocalculation of force constants and equilibrium geometries

1971 • 125 citations

Nonlinear optical properties of organic solids: ab initio polarizability and hyperpolarizabilities of nitroaniline derivatives

1990 • 116 citations

A b i n i t i o calculations of polarizability and second hyperpolarizability in benzene including electron correlation treated by Mo/ller–Plesset theory

1989 • 99 citations

Electronic structure of vinoxy radical CH2CHO

1982 • 99 citations

Formaldehyde: A b i n i t i o MCSCF+CI transition state for H2CO → CO+H2 on the S surface

1983 • 97 citations

Theoretical study of the H+O3↔OH+O2↔O+HO2 system

1986 • 88 citations

Systematic GVB study of harmonic vibrational frequencies and dipole moment derivatives: The vinyl radical C2H3 and other simple molecules

1984 • 76 citations

Frequency-dependent hyperpolarizabilities of haloforms from ab initio SCF calculations

1990 • 73 citations

Use of molecular symmetry in two‐electron integral transformation An <scp>MP</scp>2 program compatible with <scp>HONDO</scp> 5

1984 • 70 citations

Theoretical study of the allyl radical: structure and vibrational analysis

1983 • 70 citations

Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes

1987 • 61 citations

Molecular symmetry. III. Second derivatives of electronic energy with respect to nuclear coordinates

1981 • 59 citations

Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene

1981 • 59 citations

Comment on the use of the augmented matrix in MCSCF theory

1981 • 53 citations

A dynamic reaction coordinate approach to ab initio reaction pathways: Application to the 1,5 hexadiene Cope rearrangement

1990 • 50 citations

Introduction to Quantum Mechanics

2009 • 45 citations

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

1973 • 43 citations

Determination and characterization of a transition structure for water–formaldehyde addition

1983 • 37 citations

Molecular symmetry. IV. The coupled perturbed Hartree–Fock method

1983 • 31 citations

Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

1973 • 31 citations

Kinetics of electron transfer reaction between manganate and permanganate ions. Calculation of rate constant and activation energy

1977 • 18 citations

One-electron property from MCHF wavefunction: the dipole moment of ozone

1987 • 12 citations