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PES error: NOT ENOUGH PRIMITIVE INTERNAL COORDINATES

Patrick SK Pang
pangsiukwong@gmail.com


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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