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Patrick SK Pang
pangsiukwong@gmail.com

Can MCQDPT not be applied to geometry optimization?

Regards,

Patrick

On Sat Oct 6 '12 6:15pm, Solntsev Pasha wrote
---------------------------------------------
>Dear Patrick.

>QDPT numeric gradient is available only in 8.x versions. $p2p doesn't effect gradient itself. If you want to get any help, please describe your problem and we will help you to create correct input file. Right now you are mixing different calculations that is not compatible to each other.

>Syntax of numeric QDPT gradient is not trivial. I have never tried it by myself. Anyway, let start from formulation of your problem.

>Best,
>Pavel.

>On Sat Oct 6 '12 3:54pm, Patrick SK Pang wrote
>----------------------------------------------
>>Dear Pavel,

>>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