UT theoretical chemistry code forum

If I understand you clearly, for the optimized CH3COOCH3 structure for the initial state, I am not to touch the C-O bond length. Then, for the final structure where I have found the favorable binding sites for CH3COO and CH3, does the distance between them matter? For the dimer method, I understand ...

I am a new user trying to run transition state calculations using CI-NEB and the Dimer method. My fundamental problem is while trying to create the files for the images, how do I create the initial and final structures. I am working on CH3COOCH3 cleavage to CH3COO +CH3. I understand that the initial...