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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
PSOLVE — Set the sparse matrix solver method.
PSOLVE=CGDMS
PSOLVE=QNDMS
PSOLVE=PDM
PSOLVE=CEM
PSOLVE=CEM=n
PSOLVE=SIGN
These methods solve for the density matrix directly, without diagonalization of the Fock matrix or the formation of molecular orbitals. As such, these are different from the standard SCF engine. Generally, these methods are used on large molecues along with the keyword SPARSE to take advantage of the natural sparsity of the system. If SPARSE is not specified, the calculation will be performed using full matrices. (The full matrix case is primarily for testing purposes rather than serious calculations.) For details on these methods and on sparse matricies, see sparse matrix.
Solve for the density matrix using the conjugate-gradient density matrix (CGDMS) method. The first SCF iteration, however, is done using the PDM method.
Solve for the density matrix using the quasi-newton density matrix search (QNDMS) method. This is similar to CGDMS but avoids the line seach step. The first SCF iteration, however, is done using the PDM method.
Solve for the density matrix using the the purification of the density matrix (PDM) method.
Solve for the density matrix using the the Chebyshev expansion method (CEM). The Chebyshev expansion is carried out to order 5.
nSolve for the density matrix using the the Chebyshev expansion method (CEM). The Chebyshev
expansion is carried out to order n.
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PSPRT |