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For CCSD(T), a smaller molecule can be used for testing, because this method is more expensive. The w5 configuration runs in approximately 10 minutes on a modern server node. For debugging, use w1 or w2.

Tasks and Submissions

Run the application with the below input and submit the all logs, build & run scripts from your best run.

Semidirect CCSD(T)

The input file that follows (generated with ./make_nwchem_input.py w7 rccsd-t cc-pvtz energy) is the one that must be used. The only lines that you can change are noted as such.

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