Is this a memory problem?

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  • Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Fir the uhf case the 4-index transformation is more memory thirsty. For the system compose of 300 basis set functions I would recommend using larger number of cores (around 256 should be OK).
Another way our is to use for doublet states ROHF reference instead of UHF one.
In this case we have specialized 4-index transfromation with much smaller memory requirements (compared to the UHF case).
For ROHF please use

tce
...
2eorb
2emet
tilesize 20
attilesize 40
...
end

With the ROHF reference 100 core should be more than enough.

Best,
Karol


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