$TRANST

$TRANST group

(relevant for RUNTYP=TRANSITN)
(only for CITYP=GUGA)
(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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