Graphics Processing Unit-Accelerated Density-Fitting Coupled-Cluster and Equation-of-Motion Coupled-Cluster Methods with Spin-Orbit Coupling.

Coupled-cluster (CC) programs incorporating spin-orbit coupling (SOC) within the density-fitting (DF) approximation have been developed in this work. The implementations include DF-SOC-CCSD and DF-SOC-CCSD(T) for ground-state calculations and DF-SOC-…

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