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

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

1975 • 2,416 citations

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

1981 • 1,087 citations

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

1981 • 504 citations

Walking on potential energy surfaces

1983 • 490 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

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

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

Time‐dependent Hartree–Fock calculations in the Pariser–Parr–Pople model. Applications to aniline, azulene and pyridine

1970 • 125 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

A quadratically convergent reference state optimization procedure

1979 • 94 citations

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

1980 • 80 citations

Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Σ+ and d 1Σ+ states of NH

1977 • 71 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

Generalized brillouin theorem multiconfiguration method for excited states

1977 • 53 citations

Comment on the use of the augmented matrix in MCSCF theory

1981 • 53 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

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

1982 • 23 citations

Update methods in multiconfigurational self-consistent field calculations

1982 • 19 citations