UT theoretical chemistry code forum

Hi All,

I use neb2dim.pl file to generate files for dimer calculation after NEB calculation. However, when use perl directory/neb2dim.pl, it always shows that ZERO DISTANCE BETWEEN IMAGES. I use perl directory/dist.pl to check the distance, it is not zero. I tried to debug, it seems that for open (DIST, "$Bin/dist.pl $d1/$strd1 $d2/$strd2 |"); in neb2dim.pl, the $Bin/dist.pl failed to run. Can anyone know waht should I do? If it is not the reason of failure, what's the reason? How can I solve it? I attached the structure files and image 2 is the saddle point.

Thank you and look forward to your response.

Sincerely,
MX

I'm not sure that the error message accurately reflects the problem. The key issues that I see from your files is that you need to do an NEB calculation and run nebresults.pl before running neb2dim.pl. The neb2dim.pl script needs to read the energies of the images and the interpolated extrema in order to determine the optimal local of the saddle and the negative mode.

Hi Graeme,

Thank you for your reply. I changed the execute permission and it works now.

Thanks,
Mingxia