General second-order MCSCF theory for large CI expansions

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

1970 • 4,990 citations

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

1980 • 3,584 citations

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

1981 • 1,087 citations

A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

1980 • 698 citations

A quadratically convergent MCSCF method for the simultaneous optimization of several states

1981 • 504 citations

The graphical unitary group approach to the electron correlation problem. Methods and preliminary applications

1979 • 363 citations

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

1972 • 361 citations

A quadratically convergent multiconfiguration–self-consistent field method with simultaneous optimization of orbitals and CI coefficients

1980 • 354 citations

Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations

1980 • 342 citations

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

1979 • 308 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

General second order MCSCF theory: A density matrix directed algorithm

1980 • 215 citations

The alchemy configuration interaction method. I. The symbolic matrix method for determining elements of matrix operators

1981 • 162 citations

Comparison of the convergence characteristics of some iterative wave function optimization methods

1982 • 159 citations

A second order MCSCF method for large CI expansions

1981 • 153 citations

Convergency studies of second and approximate second order multiconfigurational Hartree−Fock procedures

1979 • 145 citations

Generalizations of the direct CI method based on the graphical unitary group approach. I. Single replacements from a complete CI root function of any spin, first order wave functions

1979 • 128 citations

Orbital optimization in electronic wave functions; equations for quadratic and cubic convergence of general multiconfiguration wave functions

1976 • 95 citations

MCSCF calculation of the dipole moment function of CO

1981 • 60 citations

Energy derivatives for configuration interaction wave functions

1981 • 58 citations

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

1973 • 56 citations

Large scale contracted MC–CI calculations on acetylene and its dissociation into two CH(2Π) radicals

1981 • 35 citations

A multiconfiguration self-consistent-field formalism utilizing the two-particle density matrix and the unitary group approach

1980 • 28 citations

A quadratically convergent MCSCF scheme using Fock operators

1981 • 20 citations