Anders Heiberg

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

Per E. M. Siegbahn, Jan Almløf, Anders Heiberg et al. · The Journal of Chemical Physics · 1981 · 1.2K citations

Numerical Analysis, Electron Density, Newton–raphson Formulation +15

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

Per Siegbahn, Anders Heiberg, Björn O. Roos et al. · Physica Scripta · 1980 · 744 citations

Numerical Analysis, Method Of Fundamental Solution, Numerical Computation +13

The effect of electron correlation on the metal—ligand bond in ferrocene

Hans Peter Lüthi, Per E. M. Siegbahn, Jan Almløf et al. · Chemical Physics Letters · 1984 · 46 citations

Materials Science, Inorganic Chemistry, Electron Correlation +6

Complete active space scf (cas scf) calculations on the equilibrium geometry and vibrational spectrum of the hno molecule in its lowest 1a', 1a“ and 3a” states

Anders Heiberg · Chemical Physics Letters · 1982 · 27 citations

Hno Molecule, Physics, Equilibrium Geometry +7

Potential curves of BO and LiO calculated with the complete active space SCF (CASSCF) method

Alexander V. Nemukhin, Jan Almløf, Anders Heiberg · Chemical Physics · 1981 · 22 citations

Quantum Field Theory, Potential Curves