Ceilidh ... Torsion angle PES scan using DLC

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Torsion angle PES scan using DLC

Hi,
I would like to make torsion angle PES scan using DLC.
I started with the example of the butadiene molecule reported in this site (bond length scan) and changed it to make a torsion around the atoms 1,2,3,4 but I got an error.
Can you help me?

$CONTRL SCFTYP=RHF RUNTYP=RSURFACE NZVAR=24 $END
$SYSTEM TIMLIM=100 MWORDS=10 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$STATPT NSTEP=200 METHOD=GDIIS NOREG=5 $END
$SURF NDISP1=10 DISP1=10 IVEC1(1)=2,1 IGRP1(1)=1 ORIG1=0 REUSE=.T. $END
$ZMAT DLC=.T. AUTO=.T. AUTOFV=.T. $END
$ZMAT IFZMAT(1)=3,1,2,3,4 $END
$ZMAT NONVDW(1)=1,2 $END
$DATA
Butadiene
C1
C 6.0 -1.481450 -0.583385 0.188625
C 6.0 -0.723784 0.516553 0.061501
C 6.0 0.589576 0.530702 -0.220831
C 6.0 1.455228 -0.458012 0.049682
H 1.0 -1.084939 -1.603704 0.065897
H 1.0 -2.556345 -0.499052 0.419335
H 1.0 -1.225062 1.492569 0.187823
H 1.0 0.993524 1.437189 -0.705543
H 1.0 1.159982 -1.396368 0.545304
H 1.0 2.520570 -0.357575 -0.216207
$END

Mon Nov 3 '08

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