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Re: Write all virtual orbitals to PUNCH file for MCSCF calculation

lello
raffaele.borrelli@unito.it


You are probably missing NPUN=2 in $STATPT.

lello

On Mon May 27 '13 9:07pm, Julia Endicott wrote
----------------------------------------------
>I am running a single point MCSCF calculation to try to determine the active space for my system. The input looks like this

>$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


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