Leira Ruth A. F.
leiraruth@gmail.com
Thanks for your reply.
Does it mean that there's no way we can optimize geometry for radicals in Firefly 7.1.G?
Sincerely,
Leira
On Thu Nov 21 '13 11:09am, Thomas Pijper wrote
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>Dear Leira,
>Analytical gradients are available only for RHF wavefunctions. This is the case for both Firefly 7.1.G and Firefly 8.0.0. However, Firefly 8.0.0 is able to calculate gradients numerically, so you could use this to perform a geometry optimization with your system.
>MP2 and numerical gradients are described fully in the manual.
>
>
>Kind regards,
>Thom
>
>
>
>On Thu Nov 21 '13 7:19am, Leira Ruth A. F. wrote
>------------------------------------------------
>>Dear colleagues,
>>I made an mp2 optimization run with scftyp=uhf for a methyl radical. However, I get this message - GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS then the calculation terminates. Does anyone know why this happens? I'm using Firefly 7.1.G in a desktop computer.
>>Below is my input file and attached is the output file.
>>#NAME: Leira Ruth A. Fulgueras
>>#open shell optimization for CH3
>> $CONTRL ICHARG=0 MULT=2 RUNTYP=Optimize SCFTYP=UHF
>> EXETYP=CHECK MPLEVL=2 COORD=cart MAXIT=100
>> DFTTYP=None ECP=None INTTYP=POPLE LOCAL=NONE
>> MOLPLT=.T. PLTORB=.T. AIMPAC=.F. NOSYM=0
>> $END
>> $SYSTEM TIMLIM=600 MEMORY=1000000 $END
>> $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0
>> NFFUNC=0 DIFFSP=.F. DIFFS=.F.
>> $END
>> $SCF DAMP=.false. DEM=.false. DIIS=.false. DIRSCF=.true.
>> EXTRAP=.true. RSTRCT=.false. SHIFT=.false. SOSCF=.true.
>> $END
>> $CUBE CUBE=.T. MESH=COARSE
>> $END
>> $STATPT METHOD=GDIIS NSTEP=200 hssend=.t. nprt=-2 PURIFY=.t.
>> $END
>> $FORCE TEMP=298.15
>> $END
>> $GUESS GUESS=HUCKEL
>> $END
>> $DATA
>>CH3
>>C1
>>C 6.000000 -0.000004 0.000004 -0.000125
>>H 1.000000 -0.775777 -0.740656 0.000626
>>H 1.000000 1.029320 -0.301520 0.000626
>>H 1.000000 -0.253533 1.042166 0.000626
>> $END
>>