Memory UHF-based TCE


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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