Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Solntsev Pasha
solntsev@univ.kiev.ua


Dear Antonio.

I had the same problem. Turn your symmetry off in $DRT group. Use group=c1. Probably increase number of states. And use wstate(1) array to filter off  undesired states.

Pavel.

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


[ Previous ] [ Next ] [ Index ]           Wed Feb 27 '13 5:43pm
[ Reply ] [ Edit ] [ Delete ]           This message read 610 times