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Re: Excited states of different symmetries in the same input

Antonio Carlos Borin
ancborin@iq.usp.br


Dear users,

Just to illustrate my previous question.

I´m using the following keywords to compute the A'' states (4 states) of a molecule with Cs symmetry:

$CONTRL SCFTYP=MCSCF MPLEVL=2 MAXIT=100 inttyp=hondo icut=12 $END
$SYSTEM TIMLIM=600000 MWORDS=30 nojac=1 kdiag=0 $END
$moorth nostf=1 nozero=1 tole=0 tolz=0 $end
$GUESS
        GUESS=MOREAD NORB=340 norder=1
        iorder(20)=26 iorder(33)=31 iorder(37)=32
        iorder(24)=27,25,20,24,28,29,30,33,37
$END
$DRT NMCC=22 NDOC=7 NVAL=3 GROUP=CS FORS=.t. $END
$GUGDIA NSTATE=4 ITERMX=100 cvgtol=1d-8 memmax=999999 $end
$GUGDM2 cutoff=1d-11 WSTATE(1)=1,1,1,1 $end
$MCSCF CISTEP=GUGA soscf=.t. ISTATE=2
       acurcy=5d-7 ENGTOL=5.0d-12
       maxit=150 CASHFT=0.25
$END
$XMCQDPT ISTSYM(1)=2 INORB=0 EDSHFT=0.02
         wstate(1)=1,1,1,1 kstate(1)=1,1,1,1
$END

$DATA

There is something wrong, because the energies are not correct (the active space is ok, with 2n orbitals on it).

My question is, how to compute the ground (A') and excited states (A'') in the same job? Besides, what is wrong with my input?

Best
Antonio


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