UT theoretical chemistry code forum

Dear Prof. Henkelman, I have a question. When we perform NEB interpolation, in addition to giving the initial and final states, can we give a predetermined NEB path by giving some intermediate images, and then perform average interpolation based on this? And is there a relevant script? Thank you ver...

Hi Jagannath,

Thank you for your reply very much.
I can numerically solve differential equations with some codes, but I can't get the same results as in the reference J. Phys. Chem. C 2014, 118, 6706−6718. I'm not sure whether it's my fault or there's a mistake in this reference.

yours
Yu

Dear Prof. Henkelman, I am sorry to bother you again. Could you give me any references on solving rate equations for me to learn? I have been confused about this problem for a long time. Although I can solve rate equations at present, I can't get the same results as the corresponding reference, for ...

Ok, thank you Professor! I'll discuss it with my advisor again.

Dear Prof. Henkelman, After I get the reaction barrier and the corresponding rate constant through cineb, how can I solve the first order reaction rate equation ( as shown in the attachment)? Can it be solved by the Sympy.solve module implemented in Python? Unfortunately, when I use Python to solve ...

Many thanks for your time on this!

Good luck!

graeme wrote: > Look at my standard go-to calculation using IOP=3 TIMESTEP=0.1 with 8 > images. It seems to be converging, although with an intermediate minimum. Thank you Professor! I examined your calculations and I have three questions. 1. dist.pl shows that the distance between the initial and t...

I also tested tags with IOPT = 1, 3, 7 and different SPRING, but the results still did not converge.

Hello Prof. Graeme, I am trying to use CINEB for calculation of the energy barrier for O2 decomposation on La-doped-MoS2 slab. I first use NEB for preconvergence with IOPT=2, Attached NEB files. However, during NEB calculation, oxygen will rotate strangely on the slab and produce a large force. How ...