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Re^2: Excited states of different symmetries in the same input

Bernhard Dick

Dear Antonio,

in your $DFT group you specify the GROUP but not ISTSYM. I guess that Firefly will use ISTSYM=1 as default, so you are calculating A' states but do PT2 on the A'' states (because in that input ISTSYM=2 is specified).

If you want to do calculations on electronic states of different irreducible representations (IR) simultaneously, you can choose a subgroup of your group in which the two IR are a single IR. E.g., if you want to calculate A1 and A2 states of C2v, then specify GROUP=2 and ISTSYM=1, which is the A-representation.

best regards,

On Wed Feb 27 '13 2:32am, Antonio Carlos Borin wrote
>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=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
> $GUGDIA NSTATE=4 ITERMX=100 cvgtol=1d-8 memmax=999999 $end
> $GUGDM2 cutoff=1d-11 WSTATE(1)=1,1,1,1 $end
>        acurcy=5d-7 ENGTOL=5.0d-12
>        maxit=150 CASHFT=0.25
> $END
>          wstate(1)=1,1,1,1 kstate(1)=1,1,1,1
> $END


>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?


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