Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Write all virtual orbitals to PUNCH file for MCSCF calculation

Julia Endicott
julia.endicott@mail.utoronto.ca


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


[ Previous ] [ Next ] [ Index ]           Mon May 27 '13 9:07pm
[ Reply ] [ Edit ] [ Delete ]           This message read 794 times