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| 8:04:28 AM PDT - Fri, Oct 25th 2019 |
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I have noticed that, on the same machine, NWChem usually have a slower performance compared to ORCA and G09/16 by a factor of 5 or more!
Using the same structure to get an SP with b3lýp/def2-tzvp every SCF iteration is taking ~150 sec while on ORCA it takes ~1 or 2 sec. ORCA uses KDIIS, SOSCF, and speedups obtained by RI, RIJCOSX and others.
My question is: is it possible to speedup NWChem too? I usually base my calculations on example inputs obtained from the GitHub wiki.
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Henrique C. S. Junior
Inorganic Chemist - UFRRJ - Rio de Janeiro
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