UT theoretical chemistry code forum

Thanks for your suggestions. I am using quasi-Newton method for neb calculations. I will try dimer method to see if it improve TS.

Thanks again,

Faisal

Thanks for the forum.
I have a question regarding a recent problem I am having with neb calculations. I am trying to calculate CO dissociation barrier on small Pd cluster in gas phase (1 kpoint). The barrier I am getting is unexpectedly quite small. More detailed analysis indicates that transition ...