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here are the input and output files

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


dear Alex,
sorry for the delay, I needed to reconstruct the problem since the files were already overwritten. Here is the example, including the BASIS.LIB file.

with best regards,
Bernhard




On Tue Mar 28 '17 4:45pm, Alex Granovsky wrote
----------------------------------------------
>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
>>

This message contains the 105 kb attachment
[ A.zip ] SRFONE-error example


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