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