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DeltaSCF calulations with exact exchange produce wrong results (MPI)

Open msnik1999 opened this issue 6 months ago • 0 comments

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.

msnik1999 avatar Sep 03 '24 16:09 msnik1999