UT theoretical chemistry code forum

Just to confirm my understanding. The code does it's run and finds, in this case, 13,958 critical points before finding 2 CP next to each other and stopping, not looking for anymore past that; and that's why when it runs the reduction afterwards, the final CP count is so low, and presumably why it's ...

I'm working on a bit of a different situation from the solid state systems usually studied with the Bader analysis. We're simulating the solvated electron in liquid ammonia, where the PAW basis set of VASP is crucial to allowing the electron to fully delocalize. In addition, the spatial extent is ...