James
5th Year Graduate Student
Chemical Physics

BS: Chemistry, Davidson College, Davidson, 2014

My research focuses on developing numerical quantum chemistry methods that yield accurate properties for molecular systems that are challenging in size and complexity. I'm currently working on the implementation of two new features in Dice/PySCF 1) the approximate CASSCF gradients using SHCI to allow for fast multireference geometry optimization and 2) a projection based embedding scheme for the accurate treatment of larger molecular systems.