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RAM may not be the bottleneck when computing the integrals on-the-fly, but the computation itself can be expensive. |
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Hi List
It is from manual that shows:
"unrestricted HF (~5000 basis for serial version, ~30000 basis in MPI mode)"
My question is: Can we overcome the limit of 5000 basis If I use a computer with more RAM? Does it also applicable for MPI machines (ie. if I use a HPC with more RAM can we do calculations with more than 30000 basis sets)?
Thanks in advance
Kiran
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