Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

, even for difficult cases. Presently, PNO-RCCSD and PNO-UCCSD calculations for molecules with 100-200 atoms and augmented triple-ζ basis sets can be carried out in a few hours of elapsed time using ∼100 CPU cores. In addition, the program is also capable of performing distinguishable cluster (PNO-RDCSD and PNO-UDCSC) calculations. The present work is a critical step in developing fully local open-shell PNO-RCCSD(T)-F12 methods.