Computation scheme for optimizing multiconfigurational wave‐functions

Some Recent Advances in Density Matrix Theory

1960 • 1,428 citations

The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic molecules

1953 • 434 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

MC-SCF. I. The multi-configuration self-consistent-field method

1973 • 330 citations

Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many-Electron Wavefunctions. I. Natural Orbitals in the Geminal Product Approximation

1964 • 235 citations

Multi-Configuration Self-Consistent-Field Theory

1967 • 173 citations

Complete multi-configuration self-consistent field theory

1967 • 164 citations

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

1970 • 113 citations

Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions

1959 • 111 citations

Multi‐configuration <scp>SCF</scp> calculations on LiH

1970 • 46 citations

On convergence guarantees for the multi-configuration self-consistent field theory

1973 • 44 citations

Multi-configuration SCF calculations

1968 • 33 citations

Multiconfiguration self-consistent wavefunctions for CH4, C2H4 and C2H6

1973 • 31 citations

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

1975 • 25 citations

TheMC SCF theory: Method of one-electron Hamiltonian

1972 • 22 citations

Eine Rechenzeitsparende Programmierung des Wellenmechanischen Self-Consistent-Field Verfahrens f�r Molek�le (SCF?MO?LCGO-Verfahren)

1967 • 19 citations

On the MC SCF theory of closed-shell systems

1974 • 15 citations