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corinwagen committed Mar 18, 2021
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- **method screening**: creating jobs that screen grids of DFT methods and basis sets
- **job monitoring**: identification of job status, progress of optimizations, and resubmission of failed jobs
- **data extraction**: geometries, energies, molecular properties (e.g. charges or NMR shieldings), or geometric parameters (distances, angles, dihedrals) from output files
- **data analysis**: easy export to [pandas](https://pandas.pydata.org/) for statistical analysis or visualization
- **data analysis**: easy export for statistical analysis or visualization

A quick-start guide is [available](https://cctk.readthedocs.io/en/latest/quick-start.html). More documentation is [here](https://cctk.readthedocs.io/).

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[*Inorg. Mater.* **2001**, *37*, 871](https://link.springer.com/article/10.1023/A:1011625728803), and
[*J. Phys. Chem. A*, **2009**, *113*, 5806](https://pubs.acs.org/doi/10.1021/jp8111556) and stored in `cctk/data/vdw_radii.csv`.

### Authors:
### Authors and Community:

*cctk* was written by Corin Wagen (Harvard University) and Eugene Kwan.
Please email `cwagen@g.harvard.edu` or `ekwan16@gmail.com` with any questions or bug reports; we will do our best! We also welcome contributors!
*cctk* is an ongoing project led by Corin Wagen and Eugene Kwan.

There is a Slack workspace for *cctk* users and developers: please email ``cwagen@g.harvard.edu`` or ``ekwan16@gmail.com`` for access.

### How to Cite:

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