Next: 35.12 Forming an outer Up: 35 MATRIX OPERATIONS Previous: 35.10 Diagonalizing a matrix

35.11 Generating natural orbitals (NATORB)

NATORB,name,dens,thresh

computes natural orbitals for density matrix dens. Orbitals with occupation numbers greater or equal to thresh (default 1.d-4) are printed.



P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000