UT theoretical chemistry code forum

I have prepared a new work with 2 images to test the possibility of convergence. In this experiment, I changed some parameters and used only the NEB method, as you mentioned that I cannot use tags related to LCLIMB and IOPT(CINEB). Also, I allowed the molecule to relax spontaneously. You can find ...

Dear Professor, I want to use the CINEB method (VASP) to calculate the adsorption barrier of a thiophene molecule on a Cu (100) stepped surface. I have prepared the initial state where the molecule is located very far from the surface, approximately 9Å (gas phase), and the final state where the ...