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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
Chemical Physics · 1980 · Vol. 48(2) · pp. 157–173
Björn O. Roos✉(Swedish e-Science Research Centre)Peter R. Taylor(Swedish e-Science Research Centre)Per E.M. Sigbahn(Nordic Institute for Theoretical Physics)
Advanced Chemical Physics StudiesNonlinear Optical Materials ResearchAtomic and Molecular PhysicsComplete active spaceAtomic orbitalChemistrySubspace topologyGaussianBasis setDensity matrixUnitary groupMolecular orbitalQuantum mechanics
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References
New Developments in Molecular Orbital Theory
Reviews of Modern Physics · 1951 · 5,468 citations
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
Physical Review · 1955 · 3,542 citations
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
The Journal of Chemical Physics · 1970 · 5,018 citations
Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms
The Journal of Chemical Physics · 1970 · 3,408 citations
N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems
The European Physical Journal A · 1930 · 1,809 citations
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