Firefly and PC GAMESS-related discussion club


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



Re^3: Write all virtual orbitals to PUNCH file for MCSCF calculation

Alex Granovsky
gran@classic.chem.msu.su


Dear Julia,

if you look at punch file, you'll see there are two $vec groups here.
The first one is for natural orbitals, the second one are the orbitals
generated while converging MCSCF equations. This second group contains
all orbital.

Hope this helps.

Kind regards,
Alex Granovsky



On Tue May 28 '13 0:05am, Julia Endicott wrote
----------------------------------------------
>Thanks I tried that but it didn't work, I think because I am doing a single point energy calculation rather than an optimization.

>Julia

>On Mon May 27 '13 10:23pm, lello wrote
>--------------------------------------
>>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


[ Previous ] [ Next ] [ Index ]           Tue May 28 '13 1:03am
[ Reply ] [ Edit ] [ Delete ]           This message read 664 times