An efficient second-order MC SCF method for long configuration expansions

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

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

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

1975 • 2,416 citations

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

1977 • 1,971 citations

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

1981 • 1,087 citations

A new determinant-based full configuration interaction method

1984 • 576 citations

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

1981 • 504 citations

The self-consistent electron pairs method for multiconfiguration reference state functions

1982 • 404 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

<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

A new direct CI method for large CI expansions in a small orbital space

1984 • 251 citations

General second order MCSCF theory: A density matrix directed algorithm

1980 • 215 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

General second-order MCSCF theory for large CI expansions

1982 • 137 citations

Electronic structure of vinoxy radical CH2CHO

1982 • 99 citations

MC SCF optimization using the direct, restricted step, second-order norm-extended optimization method

1984 • 96 citations

Guaranteed convergence in ground state multiconfigurational self-consistent field calculations

1983 • 95 citations

Analytic energy second derivatives for general MCSCF wave functions

1984 • 92 citations