Want to connect the structure of a material to its propensity for non-radiative decay? Check out our new Perspective in JPC Letters, which describes the steps we’ve taken towards using conical intersections to do just that.
Spin Purification for Determinantal CI
Check out Scott’s newest paper, published today in JCTC! We test five different approaches to ensuring convergence of determinantal CI calculations to roots of desired spin. Several methods work quite well.