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conical intersection

Antonio Carlos Borin
ancborin@iq.usp.br


Dear users,

I am trying to compute a conical intersection (firefly8) between the S1 and S2 states (GS, S1, S2, S3 states employed). That is, S1 is the 2nd state and S2 is the 3rd state.

I´m using the input:

$CONTRL SCFTYP=MCSCF MPLEVL=0 MAXIT=100
        RUNTYP=optimize inttyp=hondo icut=12 d5=.true. nzvar=1 numder=1 $END
$d5 d5=.true. f7=.true. g9=.true. $end
$zmat dlc=1 auto=1 $end
$SYSTEM TIMLIM=9999999 MWORDS=100 nojac=1 kdiag=0 $END
$trans altpar=.t. mptran=2 dirtrf=.t. mode=112 $end
$moorth nostf=1 nozero=1 tole=0 tolz=0 $end
$BASIS gbasis=ano-vdzp extfil=.t. $END
$GUESS GUESS=MOREAD NORB=140 norder=0 $END
$DRT NMCC=22 NDOC=7 NVAL=3 GROUP=C1 FORS=.t. $END
$GUGDIA NSTATE=4 ITERMX=100 cvgtol=1d-8 memmax=999999 $end
$GUGDM2 cutoff=1d-15 WSTATE(1)=1,1,1,1 $end
$GUGEM CUTOFF=1.0D-20 $END
$MCSCF CISTEP=GUGA soscf=.t. ISTATE=2
       acurcy=1d-7 ENGTOL=1.0d-12 maxit=150 CASHFT=0.25
$END
$XMCQDPT NSTATE=4 ISTSYM=1 INORB=0  edshft=0.02
         wstate(1)=1,1,1,1 kstate(1)=1,1,1,1
         thrgen=1d-20 threri=1d-20 genzro=1d-20 thrcon=1d-8
$END
$mcaver target=mixed penlty=2 xgrad=.f. $end
$numgrd
 order=6 delta=0.01 istate=2 jstate=3 ngrads=2 spline=4 confit=1 praxes=1
$end
$STATPT NSTEP=400 method=qa opttol=3d-5 fmaxt=1000 $END

It is not working...it works only with "istate=1 jstate=3" keywords in the $numgrd group.

Any hint?
Best
Antonio


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