Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
When I switch off symmetry and do one calculation each for singlets and triplets, the CI "overlooks" the singlet state #4. Therefore, and for an easier symmetry assignment, I used one CI for each irreducible representation, i.e.
$CIDRT1 GROUP=D2 ISTSYM=1 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END
$CIDRT2 GROUP=D2 ISTSYM=2 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END
$CIDRT3 GROUP=D2 ISTSYM=3 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END
$CIDRT4 GROUP=D2 ISTSYM=4 NMCC=35 NDOC=6 NALP=0 NVAL=6 FORS=.T. $END
$CIDRT5 GROUP=D2 ISTSYM=1 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END
$CIDRT6 GROUP=D2 ISTSYM=2 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END
$CIDRT7 GROUP=D2 ISTSYM=3 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END
$CIDRT8 GROUP=D2 ISTSYM=4 NMCC=35 NDOC=5 NALP=2 NVAL=5 FORS=.T. $END
$GUGDIA ITERMX=2000 cvgtol=1d-7 $END
$transt numvec=1 numci=8 nfzc=35 nocc=47 iroots(1)=2,2,2,2,2,2,2,2
CASTRF=.T. $end
However, Firefly now calculated coupling coefficient only within one CI, and with the following CI. E.g., within the CI#1 (singlet A-states) and between CI#1 (singlet-A) and CI#2 (singlet B1), but not between CI#1 and CI#6 (triplet B1 states) etc.
So what am I doing wrong?
with best regards,
Bernhard