A direct, restricted-step, second-order MC SCF program for large scale ab initio calculations

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

Björn O. Roos, Peter R. Taylor, Per E.M. Sigbahn · Chemical Physics · 1980 · 4K citations

Computing, Computer Science, Scientific Computing +7

A second order multiconfiguration SCF procedure with optimum convergence

Hans‐Joachim Werner, Peter J. Knowles · The Journal of Chemical Physics · 1985 · 3.2K citations

Natural Sciences, Chemistry, Computer Science +16

An efficient second-order MC SCF method for long configuration expansions

Peter J. Knowles, Hans‐Joachim Werner · Chemical Physics Letters · 1985 · 2.8K citations

Computing, Computer Science, Computational Physics +5

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

Ernest R. Davidson · Journal of Computational Physics · 1975 · 2.5K citations

Computing, Computer Science, Algorithms +15

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

Natural Sciences, Chemistry, Physics +11