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GERGELY GIDOFALVI, Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439; DAVID A. MAZZIOTTI, Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637.
Variational reduced-density-matrix theory allows the computation of ground-state energies without the explicit construction of the N -electron wavefunction, and, with the incorporation of orbital rotations, may be employed in CASSCF calculations. The implementation and application of the method will be presented.