Data-Driven Complete Active Space Second-Order Perturbation Theory (DDCASPT2)

Project Repo for data-driven complete active space second-order perturbation theory (DDCASPT2) development. All src code for my OpenMolcas build is held in OpenMolcas-DDCASPT2.

• aggxgparams.ipynb: aggregate XGBoost parameters

Directories

• DDCASPT2dev
• hydrogen_comps
• ozone
• iron_oxo_DDCASPT2