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20.3.17 Miscellaneous options

OPTION,code1=value,code2=value,$\ldots$

Can be used to specify program parameters and options. If no codes and values are specified, active values are displayed. The equal signs may be omitted. The following codes are allowed (max 7 per card):

NSTATE:
see state card
NSTATI:
number of states calculated in internal CI
NSTATR:
see refstat card
NCEPA:
see CEPA card
NOKOP:
if nonzero, skip integral transformation
ITRDM:
if .ge. 0 transition moments are calculated
ITRANS:
if nonzero, perform full integral transformation (not yet implemented)
IDIP:
Print dipole moments from iteration number value
REFOPT:
if nonzero, optimize reference coefficients; otherwise extract reference coefficients from internal CI
IAVDEN:
average HII and HSS denominators over spin couplings if nonzero
IDELCG:
if.ne.0 then destroy files icfil,igfil at end
IREST:
if nonzero, restart
NATORB:
if nonzero, natural orbitals are calculated and printed. The number of printed external orbitals per symmetry is min(natorb,2)
WFNAT:
if nonzero, natural orbitals are saved to this record
IPUNRF:
if nonzero, punch coefficients of reference configurations
NPUPD:
if nonzero, update pairs in nonorthogonal basis, otherwise in orthogonal basis.
MAXIT:
see maxiter card
MAXITI:
see maxiter card
MAXDAV:
see maxdav card
MAXVI:
see maxdav card
NOSING:
see nosing card
NOPAIR:
see nopair card
MXSHRF:
see select card
IKCPS=0:
In CIKEXT, only K(CP) is calculated; this option taken when and only when no singles.
IKCPS=1:
only K(CP') is calculated. Implies that modified coupling coefficients are used.
IKCPS=2:
K(CP) and K(CP') are calculated. Default is IKCPS=2 except when single reference configuration, when IKCPS=1.
IOPTGM:
Option for density matrix routines.
IOPTGM=0:
all quantities in density matrix routines are recalculated for each intermediate symmetry (max. CPU, min. core).
IOPTGM=1:
quantities precalculated and stored on disk (max. I/O, min. core).
IOPTGM=2:
quantities precalculated and kept in core (min. CPU, max. core).
IOPTOR:
If nonzero, calculate intermediate orbitals for each pair. Might improve convergence in some cases, in particular if localized orbitals are used.


Next: 20.3.18 Miscellaneous parameters Up: 20.3 Options Previous: 20.3.16 Natural orbitals   Contents   Index   PDF

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