UT theoretical chemistry code forum

Thank you very much!

But isn't there a part of your package that does the dimer convergence? Like calculating the curvature and then rotating the dimer and checking force gradients, etc. I saw in akmc.pl that the GetCurvature is defined but it does not look like it is ever called.
Thanks for the help,
Alec

Hello,
What code runs the dimer convergence after it has been created with diminit?
Thanks,
Alec

Thank you for the help!

Hello, I was looking at the code for diminit.pl. In the comments of the code, it says that it generates a single-image dimer. If my understanding of the code is correct that means it doesn't make a midpoint but instead uses your original structure and one offset structure. Is that understanding ...