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Patrick SK Pang
pangsiukwong@gmail.com

I use 7.1.G.

However, after I removed "$P2P P2P=.T. DLB=.T. $END", another error appeared.
� � IFORB � � INORB � � IROT � ISELCT � LENGTH � MAXCSF � MAXERI
� ��1 � � � � 0 � � � �0 � � � 0 � � � 4096 � � �4096 � � ��4096
� � MAXROW � � �MDI � MXBASE � MXTRFR � NSOLUT � � NSTCI � � NSTOP
� � 10000 � � � � � 300 � � �� 300 � ��1000 � � 1 � � � � 1 � � � � �1000
� � GENZRO � THRCON � THRENE � THRERI � THRGEN � THRWGT
� � 1.000D-12 1.000D-06-1.000D+00 � 1.000D-12 � 1.000D-08 � 1.000D-06
QDPT GRADIENT IS NOT CURRENTLY AVAILABLE.

What's wrong with my input file?

Thanks!

Patrick


On Fri Oct 5 '12 8:13pm, Solntsev Pasha wrote
---------------------------------------------
>Could you please show us head of the output file. It seems, you are using 7.x version and parallel XMCQDPT code is not available in all version prior 8.x.

>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