A mere two years after finishing all of the coding, this paper finally out. Check it out if you've always wanted to do CASSCF on your system of 50 electrons but didn't have several age-of-the-universes to wait. pubs.acs.org/doi/10.1021/ac…

After many years and 8 reviewers, our paper w/Martin Head-Gordon Group on the origin of the covalent bond, where we question some prevailing wisdom, is finally out. This topic is like religion: no one can really prove they're right but people have very strong opinions. nature.com/articles/s4146…

Great visit today from Dr. Daniel Levine (Meta FAIR), who shared the latest advances on the #UMA universal models for atoms! Fantastic discussion about how #machinelearning models can reshape molecular simulations across chemistry and materials science. Exciting times ahead for