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Solntsev Pasha
solntsev@univ.kiev.ua

Another thing, what are you going to do? RUNTYP=optimize + MCQDPT? It could be the problem even for 8.x version.

Pavel.




On Fri Oct 5 '12 7:58pm, Patrick SK Pang wrote
----------------------------------------------
>Dear all,

>My input file is:
> $CONTRL RUNTYP=Optimize MPLEVL=2 $END
> $CONTRL SCFTYP=MCSCF INTTYP=HONDO $END
> $CONTRL ICHARG=0 MULT=1 $END
> $CONTRL NZVAR=36 $END
> $ZMAT DLC=.T. AUTO=.T. $END
> $BASIS EXTFIL=.T. GBASIS=cc-pvdz $END
> $MCSCF CISTEP=aldet MAXIT=200 ACURCY=1E-7 $END
> $DET NCORE=23 NACT=2 NELS=2 NSTATE=4 $END
> $DET GROUP=C1 ITERMX=200 WSTATE(1)=1,0,0,0 $END
> $MCQDPT KSTATE(1)=1,0,0,0 EDSHFT=0.02 $END
> $SYSTEM TIMLIM=10000 MKLNP=2 $END
> $P2P P2P=.T. DLB=.T. $END
> $STATPT NSTEP=200 $END
> $DATA
>Molecule specification
>C1
>...
>...
>...
> $END

>An error message appears in the output file:
> *** ERROR *** IN PARALLEL MODE *** ERROR ***
> AT PRESENT, FIREFLY RUNS PARALLEL ONLY RHF/UHF/ROHF MP2,
> RHF MP4(SDTQ)/MP4(T), AND SHARED MEMORY PARALLEL RHF MP4(SDQ) JOBS.

>Are there any mistakes in the input file?
>What is MKLNP?

>Thanks!

>Patrick