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Re^2: Some Questions on CI (GUGA)

PeterP
peter.pyridin@gmx.de


Dear Thomas,

thank you for the help and the examples. I managed to set up my calculations correclty and get all the requested informations. Indeed one can't get these data from an prior RUNTYPE=ENERGY job but one need's to use RUNTYPE=TRANSITN. The input-file for my Nitrobenze example than needs to look like this:


$CONTRL SCFTYP=NONE RUNTYP=TRANSITN EXETYP=RUN MAXIT=30 MULT=1 $END
$CONTRL CITYP=GUGA $END
$SYSTEM MWORDS=20 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$GUESS GUESS=MOREAD NORB=160 $END
$GUGDIA NSTATE=5 $END
$CIDRT1 GROUP=C2V ISTSYM=0 NFZC=9 NDOC=23 NVAL=128 IEXCIT=2 $END
$TRANST NUMVEC=1 NUMCI=1 NOCC=160 NFZC=160 IROOTS(1)=3 NSTATE(1)=5 $END
$SCF DIRSCF=.TRUE. DIIS=.T. $END

So all necessary commands are in $CIRDRT - which would be the same for runtype energy - and $TRANST. Here one needs to set NUMVEC=NUMCI=1 and NOCC=NFZC=(NFZC+NDOC+NVAL). IROOT and NSTATE are arrays. Actually I don't understand why NOCC must equal NFZC in $TRANST ... but it works.

But still: any ideas on the KS-DFT reference ?


Kind regards,
PeterP


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