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Thomas Pijper
thomaspijper@hotmail.com

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
>