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Re: crash in SURFACE scan in routine SRFONE

Alex Granovsky

Dear Bernhard,

the error message you encountered means that transformation of displacement
from internal coordinates to cartesians failed. This is rather unusual situation,
especially for a bond length type variable.

This problem could be caused by the ill-defined Z-matrix.
Could you please send me your complete input file for some experiments?

All the best,

On Mon Mar 27 '17 11:18am, Bernhard Dick wrote
>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:

> $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:

> $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,

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