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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
\$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
\$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

Wed Sep 25 '13 4:35pm