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Re: PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES

Alex Granovsky
gran@classic.chem.msu.su


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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