Julia Endicott
julia.endicott@mail.utoronto.ca
$CONTRL SCFTYP=MCSCF RUNTYP=energy MAXIT=150
MULT=1 UNITS=angstrom fstint=.t. gencon=.t.
EXETYP=run $END
$moorth nostf=1 nozero=1 tole=0 tolz=0 $end
$system TIMLIM=597000 mwords=250
! idle=.t. mklnp=8
$end
$smp csmtx=.t. call64=1 $end
$p2p p2p=.t. dlb=.t. $end
$SCF DIRSCF=.F. DIIS=.T. SOSCF=.F. SHIFT=.F. $END
$MCSCF CISTEP=GUGA SOSCF=.T. FULLNR=.F. FCORE=.F. istate=1 maxit=100 ntrack=2
fors=.t. NPUNCH=2
acurcy=5d-8 ENGTOL=5.0d-13
MICIT=20 $end
$TRACK $end
$TRANS dirtrf=.t. aoints=dist altpar=.t. mptran=2 mode=111 $end
$STATPT OPTTOL=0.0001 method=gdiis NSTEP=100 HSSEND=.t. $END
$DRT NMCC=81 NDOC=3 NALP=0 NVAL=3 FORS=.t. $end
$GUGDIA NSTATE=5 ITERMX=150 $end
$GUGDM NFLGDM(1)=2, 0, 0 IROOT=1 $END
$GUGDM2 WSTATE(1)=1, 1, 0 $end
$GUGEM pack2=.t. $end
$basis GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
DIFFSP=.f. DIFFS=.f. $END
I was wondering if there is a way to force Firefly to print all of the virtual orbitals to the PUNCH file. Currently it only prints the occupied and active space orbitals.
Thanks,
Julia