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

New Developments in Molecular Orbital Theory

1951 • 5,347 citations

Convergence acceleration of iterative sequences. the case of scf iteration

1980 • 2,376 citations

Self-Consistent Field Theory for Open Shells of Electronic Systems

1960 • 1,927 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

1981 • 1,087 citations

Methods in computational physics

1973 • 646 citations

A new method for large-scale Cl calculations

1972 • 507 citations

A quadratically convergent Hartree—Fock (QC-SCF) method. Application to closed shell systems

1981 • 410 citations

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

1973 • 355 citations

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

1977 • 239 citations

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

1977 • 177 citations

A b i n i t i o studies of AuH, AuCl, HgH and HgCl2 using relativistic effective core potentials

1978 • 146 citations

A b i n i t i o effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

1978 • 146 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

Methods for efficient evaluation of integrals for Gaussian type basis sets

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

On the use of symmetry in SCF calculations

1970 • 87 citations

Exponential transformation of molecular orbitals: A quadratically convergent SCF procedure. I. General formulation and application to closed-shell ground states

1980 • 80 citations

Pseudo-potential approach including relativistic effects

1978 • 79 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 78 citations

Atomic and molecular calculations with the model potential method. III

1975 • 73 citations

Use of molecular symmetry in <scp>SCF</scp> calculations

1973 • 68 citations

Charge-conserving integral approximations for ab initio quantum chemistry

1974 • 66 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

Convergence behavior of some multiconfiguration methods

1976 • 63 citations

Gaussian basis sets suitable for accurate valence-shell calculations using the model potential method

1975 • 60 citations

The metal to ring distance of ferrocene as determined by ab initio mo scf calculations

1980 • 52 citations

Charge-conserving integral approximations for ab initio quantum chemistry

1973 • 51 citations

A modified pseudopotential approach to the heavy-atomic molecular systems: Application to the X 2Σ1/2+, A 2Π1/2, and the A 2Π3/2 states of the HgH molecule

1976 • 50 citations

A comparative study of electrostatic potential maps obtained with different basis sets

1974 • 49 citations

Molecular calculations with the MODPOT, VRDDO, and MODPOT/VRDDO procedures. II. Cyclopentadiene, benzene, diazoles, diazines, and benzonitrile

1977 • 47 citations

Pseudopotential study of some prominent band systems of the spectra of the I2 molecule

1978 • 45 citations

The structure of molecular effective potentials in compounds of heavy elements, with application to I2

1977 • 32 citations

Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

1973 • 31 citations

New Optimal Strategies for Ab-Initio Quantum Chemical Calculations on Large Drugs, Carcinogens, Teratogens, and Biomolecules

1979 • 30 citations

Comparison of minimization procedures for UHF wave functions

1971 • 23 citations

The Configuration Interaction Method

1975 • 22 citations

An algorithm for the construction of fully symmetry adapted Fock matrices for molecular Hartree-Fock calculations

1977 • 20 citations

Accelerating the convergence of matrix Hartree-Fock calculations

1971 • 20 citations

Open Shell SCF Theory: An ab Initio Study of Some Interstellar Molecules

1980 • 17 citations

Large scale scientific computation via minicomputer

1977 • 17 citations

Computer Generation of Molecular Symmetry Orbitals

1972 • 16 citations

Convergence acceleration of matrix Hartree—Fock calculations by Padé approximants of type II

1973 • 14 citations

On the possibility of improving the integral evaluation section in ab initio Hartree–Fock calculations on large molecules

1981 • 10 citations

The Logic of SCF Procedures

1975 • 10 citations