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by mostafa7_14
Mon Mar 28, 2022 6:26 am
Forum: VTSTTools
Topic: How to create input files for TS search
Replies: 0
Views: 62596

How to create input files for TS search

I'm searching for TS for my reactions. I have optimized all initial and final states and now I have all optimized CONTCARs. I want to create the correct files such as INCAR and script for run. I have created POSCAR_initial , POSCAR_final, POTCAR, neb-params, and KPOINTS. I really need help. I need t...