UT theoretical chemistry code forum

Hi all,

If the inital images constructed from nebmake.pl doesn't look right, would there be much problem if I tweak the constructed images manually to make a more reasonable path?

In that case, is there anything I need to consider when changing the images?

Thanks

M.-C.

You can tweak them. Just try to keep them equally spaced.

Another trick you can use, if you have a guess for a transition state geometry, is to make a band out of two path segments, one from the initial state to the saddle point guess and the second from the saddle to the final state.

Thank you Prof. Henkelman.

Could you elaborate on making a band out of two path segments?

I can't find any parameters defining a band. Do you mean constructing N images using the Initial state and the TS guess and construct Max_image - N images using the TS guess and Final state?

yes

Thank you for the answer.

Regarding the distance, how close the distance between the images should be? (in other words, how many digits should I consider?)

Is 0.48 and 0.50 calculated from dist.pl close enough?

yes, fine.