NWChem for Large systems


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Tchantaw
I have tracked down the piece of code causing the failure.
It requires an allocation of size (# atoms)^2, therefore it requires around 750MB of MA memory
(for closed shell cases, 1.5GB for open shell).
Therefore, you need to have a memory input line were the sum of stack and heap should be -- at least -- 2GB.
E.g.

memory stack 1800 mb heap 500 mb global 700 mb