Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

PeterP
peter.pyridin@gmx.de

I am currently working on some CI calculations (CISD) with GUGA on small organic molecules (eg. benzene). I would like to know how to get transiton dipole moments from an already performed calculation with (for example) the following input for Nitrobenzene (C2v):

$CONTRL SCFTYP=RHF RUNTYP=ENERGY MAXIT=30 MULT=1 MOLPLT=.TRUE. $END
$CONTRL PLTORB=.TRUE. CITYP=GUGA INTTYP=HONDO ICUT=11 MAXIT=40 $END
$BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END
$GUGDIA NSTATE=3 $END
$CIDRT GROUP=C2V ISTSYM=0 NFZC=9 NDOC=23 NVAL=128 IEXCIT=2 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF=.TRUE. DIIS=.T. $END

The Firefly Manual tells to use the $TRANST Keyword. But what exactly do I have to specify ?
And just for better understanding: NSTATE ist the number of eigenvalues of the CI-Matrix and the first root corresponds to the ground state, right ?

And a last question: The programm uses a HF reference. Is it possible to use a DFT wavefunction - Would that make sense anyway ?


Thank you,
PeterP