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crash in SURFACE scan in routine SRFONE

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


I want to make an unrelaxed scan with coordinates defined in a Z-matrix. I get the error message:

Fatal error in SRFONE, error code =        -1

The relevant groups in the input are:

$STATPT  NSTEP=50 IFREEZ(1)=13 $END
$SURF NDISP1=55 DISP1=0.05 ORIG1=0.0 VECT1(13)=1 NSURF=3 $END

i.e., coordinate #13 in the Z-matrix is scanned. In this particular case the coordinate is a bond length, i.e., the same scan can also be perfromed with:

$STATPT  NSTEP=50 $END
$SURF NDISP1=55 DISP1=0.05 ORIG1=0.0 IVEC1(1)=1,7 IGRP1(1)=7,8 NSURF=3 $END

Could it be that SURFACE in ZMT coordinates only works with bond angles and dihedrals?

best regards,
Bernhard


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