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Re^2: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES

Patrick SK Pang
pangsiukwong@gmail.com


Dear Alex,

How to use the the keyword "scan"? I could not find this keyword in the manual "Firefly_input_rev002[1]".
For IXZMAT, are there any rules for designing extra internal coordinates?

Regards,

Patrick

On Sat Apr 13 '13 4:16pm, Alex Granovsky wrote
----------------------------------------------
>Dear Patrick,

>another comment is that your input file is too complicated
>in its part related to scan. One could use:

>

 $ZMAT DLC=.T. AUTO=.T. $END
 $ZMAT IFZMAT(1)=1,1,3 SCAN=.T. $END
 $ZMAT NONVDW(1)=1,3 $END
 $ZMAT IXZMAT(1)=4,4,2,3,1, 2,1,4,2 $END

>where two last lines are added to help Firefly creating good DLCs.

>Kind regards,
>Alex Granovsky
>
>
>
>On Thu Apr 11 '13 4:03pm, Patrick SK Pang wrote
>-----------------------------------------------
>>Dear all,

>>During the PES calculation, an error occurred:
>>*** ERROR ***
>> THERE ARE NOT ENOUGH PRIMITIVE INTERNAL COORDINATES �= � �6
>> SO THAT SUBTRACTING THE DESIRED NUMBER OF CONSTRAINTS= � �1
>> LEAVES AT LEAST 3N-6= � �6 COORDINATES.
>> THIS CONDITION IS LIKELY ONLY FOR VERY SMALL MOLECULES.
>> A POSSIBLE CURE IS TO USE -NONVDW- INPUT TO ADD ANOTHER
>> COORDINATE TO THE PRIMITIVE SET.

>>How can I solve the problem? My input file is as follows.
>> $CONTRL RUNTYP=RSURFACE $END
>> $CONTRL SCFTYP=ROHF $END
>> $CONTRL ICHARG=0 MULT=2 $END
>> $CONTRL NZVAR=6 $END
>> $ZMAT DLC=.T. AUTO=.T. $END
>> $ZMAT NONVDW(1)=1,3 $END
>> $ZMAT AUTOFV=.T. $END
>> $ZMAT IFZMAT(1)=1,1,3 $END
>> $SURF NDISP1=10 DISP1=0.1 IVEC1(1)=3,1 $END
>> $SURF IGRP1(1)=1 ORIG1=0 $END
>> $SURF REUSE=.T. $END
>> $BASIS GBASIS=N31 NGAUSS=6 $END
>> $BASIS NDFUNC=1 NPFUNC=1 $END
>> $BASIS DIFFSP=.TRUE. DIFFS=.TRUE. $END
>> $SYSTEM TIMLIM=10000 MWORDS=100 $END
>> $P2P P2P=.T. DLB=.T. $END
>> $STATPT NSTEP=200 METHOD=GDIIS $END
>> $STATPT NOREG=5 $END
>> $DATA
>>Molecule specification
>>C1
>> H � � � � � 1.0 �-2.3435327563 �-1.4295899817 �-0.0238032723
>> C � � � � � 6.0 �-0.9795164645 �-0.1539031417 �-0.0767996305
>> O � � � � � 8.0 �-1.4047028866 �-1.3858686815 �-0.1806826770
>> O � � � � � 8.0 �-1.5522821736 � 0.8327670425 � 0.1654033876
>> $END

>>Best regards,

>>Patrick


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