| 10:26:52 PM PDT - Sun, Mar 31st 2019 |
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Hi all,
I'm working with a reaction (35 atoms total), which is only marginally within the limits of the hardware I presently have available.
From the documentation I've read, TCE can do ROHF-CCSD in parallel but not CCSD[T]. If there's a way to do ROHF-CCSD[T] in parallel please disabuse me of the misunderstanding and enlighten me as to how.
What I'd like to do (given the above assessment) if possible, is to run the ROHF-CCSD in parallel and restart on a single core to finish the CCSD[T].
Can it be done? How? Would using TCE_CUDA (haven't compiled it yet but could) bear on this at all either way?
In general, I'd also like to know if it's possible to restart CCSD calculations (gamess can from the F70 scratch file it produces)
Thanks in advance!
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