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$TRANST

transition moments, spin-orbit TRNSTN:TRNSTX

$TRANST group (relevant for RUNTYP=TRANSITN) (only for SCFTYP=CI) (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.

NFZC = the number of identical core orbitals found in the two MO sets, when NUMVEC=2. When NUMVEC is 1, it should equal NOCC. The default is the number of AOs given in $DATA.

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.

ZEFF = an array of effective nuclear charges. This pertains only to SPINORBT runs. The defaults are the true nuclear charges.

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)

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