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

Alex Granovsky
gran@classic.chem.msu.su


Dear Antonio,

it is difficult to say what is wrong with your input having
only a part of the complete input. Moreover, the detailed
description of the problem would be of much help.

Please post them here. Alternatively, you can post them
directly to me if you prefer not to disclose these data
on the forum.

Kind regards,
Alex Granovsky



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
>         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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