New algorithms for an individually selecting MR-CI program

An efficient internally contracted multiconfiguration–reference configuration interaction method

Hans‐Joachim Werner, Peter J. Knowles · The Journal of Chemical Physics · 1988 · 3.9K citations

Natural Sciences, Chemistry, Physics +15

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

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions

B. Huron, Jean‐Paul Malrieu, P. Rancurel · The Journal of Chemical Physics · 1973 · 1.3K citations

Natural Sciences, Physics, Computational Chemistry +15

Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques

Robert J. Buenker, Sigrid D. Peyerimhoff, Werner Butscher · Molecular Physics · 1978 · 1K citations

Natural Sciences, Chemistry, Physics +14

A new method for large-scale Cl calculations

B. Roos · Chemical Physics Letters · 1972 · 513 citations

Natural Sciences, Mathematics, Computational Chemistry +8