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Update submission scripts to also work with DFT #41

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2 of 5 tasks

wverastegui opened this issue Oct 10, 2024 · 0 comments

Open

2 of 5 tasks

Update submission scripts to also work with DFT #41

wverastegui opened this issue Oct 10, 2024 · 0 comments

Collaborator

wverastegui commented Oct 10, 2024

Add ORCA module loading to QCxMS batch job submission script
adaptation of script to keep temporary files needed for continuation of submissions
some additional changes might be needed
organization of files and documentation
@wverastegui please update the text of this issue to contain as much information as possible

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