Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: crash in SURFACE scan in routine SRFONE

Alex Granovsky
gran@classic.chem.msu.su


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,
Alex




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:

> $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
>


[ Previous ] [ Next ] [ Index ]           Tue Mar 28 '17 4:45pm
[ Reply ] [ Edit ] [ Delete ]           This message read 235 times