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DeltaSCF calulations with exact exchange produce wrong results (MPI) #493

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msnik1999 opened this issue Sep 3, 2024 · 0 comments

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msnik1999 commented Sep 3, 2024 •

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DeltaSCF energies seem to be wrong when running MPI calculations with exact exchange. (PR #481)

For a methane molecule, using HF, the difference between an OMP-only and a MPI+OMP calculation was ~0.5 eV.

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