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6.16 Memory Options and Parallelization of Coupled-Cluster Calculations

6.16.3 Distributed Memory Parallel Jobs

(December 20, 2021)

CCMAN2 has capabilities to run ground and excited state energy and property calculations on computer clusters and supercomputers using the Cyclops Tensor Framework 1055 Solomonik E. et al.
J. Parallel Dist. Comp.
(2014), 74, pp. 3176.
Link
(CTF) as a computational back-end. To switch on the use of CTF, use the CC_BACKEND keyword. In addition, Q-Chem should be invoked with the -np nproc command line option to specify the number of processors for a distributed calculation as nproc. Consult Section 2.8 for more details about running Q-Chem in parallel.

Note:  This option is not yet available in public release.