Output |
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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