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Error: GRADIENT IS AVAILABLE ONLY FOR RHF MP2 RUNS

Leira Ruth A. F.
leiraruth@gmail.com


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

This message contains the 12 kb attachment
[ CH3_mp2.log ] mp2 optimization output file of methyl radical


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