Journal of Chemical Theory and Computation • Vol 21 • No 5
Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation
February 2025 • Bence Ladóczki, László Gyevi‐Nagy, Péter R. Nagy, Mihály Kállay
Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller-Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on extended molecular systems are reported. A hybrid Open Multi-Processing (OpenMP)/Message Passing Interface (MPI) parallel approach is used to distribute the computational load among processor cores and compute nodes. The intermediates at both the MP2 and the CCSD(T) levels are expressed in a density fitting formalism, us…