manual   quickstart   instguide   update   basis

Next: 64.12 Forming an outer Up: 64 MATRIX OPERATIONS Previous: 64.10 Diagonalizing a matrix   Contents   Index   PDF

64.11 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.



molpro@molpro.net 2016-02-07