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 ...
Search found 2 matches
- Thu Jan 19, 2023 11:14 am
- Forum: VTSTTools
- Topic: Creating Initial and Final POSCARs for NEB calculation>
- Replies: 3
- Views: 9260
- Tue Jan 17, 2023 11:41 pm
- Forum: VTSTTools
- Topic: Creating Initial and Final POSCARs for NEB calculation>
- Replies: 3
- Views: 9260
Creating Initial and Final POSCARs for NEB calculation>
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 ...