MOLPRO

20 THE CI PROGRAM 158
DM and NATORB cards, an error will result. The record can also be given on the SAVE card. If
CORE is specified, core orbitals are not printed.
Note: The dump record must not be the same as savecp or saveco on the SAVE card, or the
record given on the PROJECT.
20.3.17 Miscellaneous options
OPTION,code1=value,code2=value,...
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:
NSTATI:
NSTATR:
NCEPA:
NOKOP:
ITRDM:
ITRANS:
IDIP:
REFOPT:
IAVDEN:
IDELCG:
IREST:
see state card
number of states calculated in internal CI
see refstat card
see CEPA card
if nonzero, skip integral transformation
if .ge. 0 transition moments are calculated
if nonzero, perform full integral transformation (not yet implemented)
Print dipole moments from iteration number value
if nonzero, optimize reference coefficients; otherwise extract
reference coefficients from internal CI
average HII and HSS denominators over spin couplings if nonzero
if.ne.0 then destroy files icfil,igfil at end
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:
IPUNRF:
NPUPD:
MAXIT:
MAXITI:
MAXDAV:
MAXVI:
NOSING:
NOPAIR:
MXSHRF:
IKCPS=0:
IKCPS=1:
if nonzero, natural orbitals are saved to this record
if nonzero, punch coefficients of reference configurations
if nonzero, update pairs in nonorthogonal basis, otherwise in
orthogonal basis.
see maxiter card
see maxiter card
see maxdav card
see maxdav card
see nosing card
see nopair card
see select card
In CIKEXT, only K(CP) is calculated; this option taken when
and only when no singles.
only K(CP’) is calculated. Implies that modified coupling coefficients
are used.