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

Introduction to Numerical Analysis.

1981 • 5,717 citations

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

1981 • 1,087 citations

Stability conditions and nuclear rotations in the Hartree-Fock theory

1960 • 818 citations

Propagators in quantum chemistry

2004 • 573 citations

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

1980 • 354 citations

Generalized brillouin theorem for multiconfigurational <scp>SCF</scp> theories

1968 • 322 citations

Optimization of orbitals for multiconfigurational reference states

1978 • 275 citations

General second order MCSCF theory: A density matrix directed algorithm

1980 • 215 citations

A multiconfigurational time-dependent hartree-fock approach

1979 • 191 citations

Time-dependent multiconfigurational Hartree–Fock theory

1980 • 155 citations

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

1979 • 145 citations

State vectors and propagators in many‐electron theory. A unified approach

1977 • 145 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

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

1973 • 56 citations

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

1980 • 55 citations

Ground and excited states of the diatoms CN and AlO

1974 • 54 citations

Mode damping in multiconfigurational Hartree–Fock procedures

1980 • 41 citations

The orthogonal gradient method. A simple method to solve the closed-shell, open-shell, and multiconfiguration SCF equations

1979 • 29 citations

Improved convergence of self‐consistence procedures in the <scp>MC SCF</scp> theory

1975 • 25 citations