A second order multiconfiguration SCF procedure with optimum convergence

Practical Methods of Optimization

2009 • 6,596 citations

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

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

1980 • 3,584 citations

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

1975 • 2,416 citations

Convergence acceleration of iterative sequences. the case of scf iteration

1980 • 2,376 citations

Improved <scp>SCF</scp> convergence acceleration

1982 • 1,219 citations

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

1981 • 1,087 citations

Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

1978 • 1,007 citations

The Quantum Mechanics of Many-Body Systems

1961 • 935 citations

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

1980 • 698 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 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

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

The direct CI method

1983 • 325 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

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

The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation

1980 • 153 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

General second-order MCSCF theory for large CI expansions

1982 • 137 citations

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

1970 • 113 citations

A direct approach to second-order MCSCF calculations using a norm extended optimization scheme

1984 • 106 citations

Guaranteed convergence in ground state multiconfigurational self-consistent field calculations

1983 • 95 citations

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

1976 • 95 citations

Analytic energy second derivatives for general MCSCF wave functions

1984 • 92 citations

Proper characterization of MC SCF stationary points

1983 • 68 citations

Multi-configuration self-consistent wavefunctions of formaldehyde

1969 • 65 citations

A numerical study of the convergency of second and approximate second-order multiconfiguration Hartree-Fock procedures

1980 • 55 citations

Generalizations of Newton–Raphson and multiplicity independent Newton–Raphson approaches in multiconfigurational Hartree–Fock theory

1981 • 49 citations

Multiconfigurational Hartree–Fock studies of avoided curve crossing using the Newton–Raphson technique

1982 • 44 citations

Mode damping in multiconfigurational Hartree–Fock procedures

1980 • 41 citations

Cubic contributions in multiconfigurational self-consistent-field (MCSCF) calculations

1982 • 23 citations

Update methods in multiconfigurational self-consistent field calculations

1982 • 19 citations