HIGHLIGHTS
- who: Rasha Atwi from the DepartmentBrook University, Stony Brook, NY, USA have published the paper: MISPR: an open-source package for high-throughput multiscale molecular simulations, in the Journal: Scientific Reports Scientific Reports
- what: The authors implement an error-correcting framework specific to Gaussian through the custodian library and using the concept of dynamic workflows. In Table 1, the authors provide a list of some of the commonly encountered errors in DFT calculations and their fixing methods as implemented in MISPR. To describe columbic interactions in dynamic environments, the authors implement a workflow (Fig 3 . . .
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