(relevant for RUNTYP=SPINORBT)
This group controls the evaluation of the radiative
transition moment, or spin orbit coupling. The defaults
assume that there is one common set of orbitals, all of
which are occupied. This would be true for a conventional
CI-SD run. The program can also use two separately
optimized MO sets, provided certain conditions are met.
- NUMVEC
- = the number of different MO sets. This can be
either 1 or 2. (default=1)
- NUMCI
- = the number of different CI calculations to do.
This should equal NUMVEC for TRANSITN, and is
usually 2 for SPINORBT (1 if the multiplicities
of the states are the same). (default=1)
- NOCC
- = the number of occupied orbitals. The default is
the number of AOs given in $DATA, which is not
usually correct.
- NFZC
- = When NUMVEC=2, this is the number of identical
core orbitals in the two vector sets, and most
likely this is NFZC in the $CDIRT groups.
When NUMVEC=1, and for RUNTYP=TRANSITN, NFZC
should equal NOCC, whereas for RUNTYP=SPINORBT,
it should equal the NFZC value in the $CIDRTs.
The default is the number of AOs given in $DATA,
again this is not very reasonable.
- IROOTS
- = array containing the two CI states for which the
transition moments are to be found. The default
is the ground and first excited state, namely
IROOTS(1)=1,2. For spin-orbit runs, all states
up to the value of IROOTS are included into the
final spin-orbit diagonalization.
- ZEFF
- = an array of effective nuclear charges. This
pertains only to SPINORBT runs. The defaults
are the true nuclear charges.
* * * the remaining parameters are not so important * * *
- PRTCMO
- = flag to control printout of the corresponding
orbitals. (default is .FALSE.)
- TOLZ
- = MO coefficient zero tolerance (as for $GUESS).
(default=1.0E-8)
- TOLE
- = MO coefficient equating tolerance (as for
$GUESS). (default=1.0E-5)
- PRTPRM
- = a flag for printing Slater determinants.
(default is .FALSE.)
- PRMTOL
- = threshold for Slater determinant output.
(default is 0.0)
For information on TRANSITN and SPINORBT,
see the 'further information' section.
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