CCL:G: Gaussian - memory allocations
- From: Jim Harrison <jim456harrison-.-yahoo.com>
- Subject: CCL:G: Gaussian - memory allocations
- Date: Mon, 5 Feb 2007 10:18:02 -0800 (PST)
My question is on memory allocation for Gaussian B3LYP method. Can
I determine before the calculation the right memory allocation of a particular
molecule. Many articles on the web specify memory allocation can be determined
from "NReg" in the output. I have try them for many molecules especially
diatomics and it really works. However, the "Nreg" does not appear for many
molecules of more than 4 atoms even when I increase the memory capacity.
have to perform calculations for more than 100 molecules. Can I determine
approximately the amount of time such calculations will take.
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