UT theoretical chemistry code forum

Dear Dr. Henkelman, Thanks a lot for your quick reply. I think this problem is solved. After plotting the spline.dat energy along the reaction coordinate, I found a small peak which looks like a reasonable TST. The image right before this peak seems slightly more stable than the initial reactant ...

Dear Dr. Henkelman, I was trying to use NEB and dimer to find the MEP and TST for a reaction on MgO(100) surface. However, after the NEB converges to the force below -0.1 eV/A, the energy keeps decreasing along the MEP and the tangent force on each image is also all positive. The initial state and ...