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Re^2: Write all virtual orbitals to PUNCH file for MCSCF calculation

Julia Endicott

Thanks I tried that but it didn't work, I think because I am doing a single point energy calculation rather than an optimization.


On Mon May 27 '13 10:23pm, lello wrote
>You are probably missing NPUN=2 in $STATPT.


>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

>>  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
>> $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
>>  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.


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