UT theoretical chemistry code forum

Hi

I have for example HCN which also has a possible configuration as CNH. In this case, if I use linear interpolation, I will have, for some images very close atomic positions for C and N. So I was thinking if there are some other interpolation tools to account for cases where linear interpolation fails.

For this case, if I need to make some script for getting the images, what would you suggest?

Thank you for your time.

A quick solution is to run our nebavoid.pl script, which will push the atoms apart along the band to somewhat physical lengths.

A second thing to look at is some recent work by Hannes Jonsson:

'Improved initial guess for minimum energy path calculations', S. Smidstrup, A. Pedersen, K. Stokbro and H. Jónsson, J. Chem. Phys. 140, 214106 (2014)

and a link to the manuscript:

http://arxiv.org/abs/1406.1512

Thank you so much. You are amazing :)