Change COSX default #2689
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Change COSX default #2689
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JonathonMisiewicz
approved these changes
Aug 15, 2022
davpoolechem
approved these changes
Aug 16, 2022
loriab
added
the
scf
loriab
approved these changes
Aug 16, 2022
hokru
approved these changes
Aug 17, 2022
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Description
Changes a setting in the COSX JK algorithm to a more conservative default.
Previously, the incremental fock option (
cosx_incfock) was enabled by default. This gave a minor speedup, but it came at the risk of possible SCF convergence issues when using diffuse basis sets. This PR disables this option, so the COSX algorithm will be slightly slower, but more robust by default.Todos
cosx_incfockdefaultChecklist
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