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How to do an unrelaxed SURFACE scan of a dihedral angle in DLC?

Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de


I want to scan along a torsional angle using DLC. If I do a relaxed scan, this works with the following $SURF and $ZMAT groups:

$SURF NDISP1=5 DISP1=3.0 ORIG1=90.0 NSURF=1 $END
$ZMAT DLC=.T. AUTO=.T. IFZMAT(1)=3,22,1,2,3 SCAN=.T. IFDMOD=1 $END

However, if I change "RSURFACE" to "SURFACE", I get the error message

NO ATOMS TO MOVE IN SURFACE MAPPING

ADDRESS 0x0078FEF2 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

So what do I need to do the get the unrelaxed SURFACE. (I dont want to use Z-matrix, since there seems to be some instability with the same example in Gaussian ZMT-coordinates (made with Chemcraft), and the surface definition:

$STATPT METHOD=GDIIS NSTEP=30 IFREEZ(1)=15 $END
$SURF NDISP1=5 DISP1=3.0 ORIG1=90.0 VECT1(15)=1 NSURF=1 $END

I get the error

ROUNDOFF ERROR IN BEND - STOP

ADDRESS 0x008197DC HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

best regards,
Bernhard


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