The CASSCF state interaction method

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

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

Per‐Olov Löwdin · Physical Review · 1955 · 3.6K citations

Natural Sciences, Physics, Quantum Mechanics +14

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

Jeppe Olsen, Björn O. Roos, Poul Jo rgensen et al. · The Journal of Chemical Physics · 1988 · 1.1K citations

Natural Sciences, Computer Science, Computational Chemistry +10

Single determinant wave functions

A. T. Amos, G. G. Hall · Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1961 · 641 citations

Natural Sciences, Chemistry, Physics +17

Calculation of transition density matrices by nonunitary orbital transformations

Per‐Åke Malmqvist · International Journal of Quantum Chemistry · 1986 · 395 citations

Natural Sciences, Chemistry, Physics +13