Multicomponent OOMP2 Paper in JCP

Jonathan’s paper has been published in JCP! In it we show that in multicomponent OOMP2 the electron-electron correlation can be included after the orbital-optimization procedure with essentially no loss in accuracy for protonic properties relative to the original multicomponent OOMP2 method. Using the results in this paper, we hypothesize that in all multicomponent orbital-optimized methods, it is sufficient to perform the orbital-optimization procedure solely in the presence of electron-proton correlation. Link is here:

New Group Member

A new student, Ethan Lesko, has joined us for the summer. He will be working on benchmarking vibrational configuration interaction techniques that we have been developing over the past year. Welcome Ethan!