Odd correlation energies for RI-MP2 calculations


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Forum Vet
It's not the number of integral passes, I tested that. The issue is with global memory, i.e. the armci_set_mem_offset. We use shared memory segments, and when you get these errors it means you are using multiple segments and switching between them (and this seems to cause your problems). We are working on fixing this and hopefully will have this available in our January development version release.


Bert