Posted by Steven on June 23, 2014 at 08:05:28:
In Reply to: Re: Seward I/O posted by dennis mueller on October 17, 2013 at 17:02:12:
: thank you for your fast response!
: is this the setup you would recommend for molcas instead of one big machine with a high number of cores?
You can use Cholesky decomposition. It scales well, does much less I/O and has a good parallel efficiency for some core programs (seward/scf/rasscf/caspt2).
If you want more advice, please let us know your typical use case of Molcas.
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