Memory UHF-based TCE

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Dear NWchem experts,

I am trying to do some UHF-based coupled cluster calculations using TCE (CCSD(T) and post-CCSD(T)). It always requires a huge amount of memory. I want ask two questions on reducing the memory demand.

1) Are all 2eorb and 2emet options unavailable for UHF-based CC calculations?

2) Can all parallel I/O options be applied to UHF-based CC calculations?

I am using NWchem 6.5.

Thanks a lot!

YUGE

  • Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Yuge,
You cannot use 2eorb option in the context UHF TCE runs they were designed to deal with RHF and ROHF cases.
The only option you have to run TCE UHF calculations is to use the standard spinorbital
4-index transformation.

There is disk version of this algorithm - but it will be pretty slow.
Please try to add "2emet 2" option to your tce input group.

Best,
Karol

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Karol,

Thank you for the reply!


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