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conical intersections

Antonio Carlos Borin
antonioc.borin@gmail.com


Dear users,

I´d like to better understand the meaning of "shift0=1d-3" in the $conic section (see input below).

It seems to control the energy difference between the 2 electronic states involved in the "conical intersection". Is that right?

I could not find it in the manual; sorry if i´m wrong.

Best
Antonio

$CONTRL
  SCFTYP=MCSCF RUNTYP=optimize inttyp=hondo icut=12 d5=.true. nzvar=1
$END
$SYSTEM TIMLIM=9999999 MWORDS=100 $END
$moorth nostf=1 nozero=1 tole=0 tolz=0 $end
$BASIS gbasis=ano-vdzp extfil=.t. $END
$GUESS GUESS=MOREAD NORB=140 $END
$trans altpar=.t. mptran=2 dirtrf=.t. mode=112 $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=3d-8 ENGTOL=1.0d-12 maxit=150
$END
$mcaver target=pure jstate=3 conic=2 multiw=.t. $end
$statpt method=conic nstep=200 $end
$conic shift0=1d-3 $end



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