Nagl2 ddx defaultsettings

[amcisaac]

New Submission Checklist

• [x] Created a new folder in the submissions directory containing the dataset
• [x] Added README.md describing the dataset see here for examples
• [x] All files used to produce the dataset are included with a description
• [x] Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
• [x] Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
• [x] A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
• [ ] QCSubmit validation passed
• [x] Made a new dataset entry in the mapping table in repository README.md
• [ ] Ready to submit!

Compute Expansion Checklist

• [ ] Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
• [ ] QCSubmit validation passed
• [ ] Ready to submit!