Senese, Frederick A.Beattie, Christopher A.Schug, John C.Viers, Jimmy W.Watson, Layne T.2013-06-192013-06-191989http://hdl.handle.net/10919/19547A new direct full variational approach exploits a tensor (Kronecker) product decomposition of the Hamiltonian. Explicit assembly and storage of the Hamiltonian matrix is avoided by using the Kronecker product structure to form matrix-vector products directly from the molecular integrals. Computation-intensive integral transformations and formula tapes are unnecessary. The wavefunction is expanded in terms of spin-free primitive kets rather than Staler determinants of configuration state functions, and the expansion is equivalent to a full configuration interaction expansion. The approach suggests compact storage schemes and algorithms which are naturally suited to parallel and pipelined machines.application/pdfenIn CopyrightTechnical reportTR-89-36http://eprints.cs.vt.edu/archive/00000173/01/TR-89-36.pdf