$GUGDM
$GUGDM group (optional, relevant for -CI-)
This group provides further control over formation of
the 1-particle density matrix.
- NFLGDM
- = Controls each state's density formation.
- 0 -> do not form density for this state.
- 1 -> form density and natural orbitals for this
state, print and punch occ.nums. and NOs.
- 2 -> same as 1, plus print density over MOs.
(default=1,99*0, meaning G.S. NOs only)
See also NSTATE in $GUGDIA. Note that forming
the 1-particle density for a state is negligible
against the diagonalization time for that state.
- IROOT
- = The -CI- root whose density matrix is saved on
the direct access dictionary file for later
computation of properties. (default=1)
- IBLOCK
- = Density blocking switch. If nonzero, the off
diagonal block of the density below row IBLOCK
will be set to zero before the (approximate)
natural orbitals are found. One use for this is
to keep the internal and external orbitals in a
FOCI or SOCI calculation from mixing.
(default=0)
- NWORD
- = Number of words of fast memory to use in this
step. A value of zero uses all available memory
(default=0).
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