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kmlefran committed Sep 5, 2024
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## Substituent Properties

Some of the workflows in `aiida-aimall` automate calculation of substituent properties from AIMAll output. The `SubstituentParameterWorkChain` does this automatically, and any routine AIMAll calculation can make use of this by using the `AimqbGroupParser`, which can be provided in metadata input to `AimqbCalculation` as an entry in the metadata dictionary: `metadata.options.parser_name:'aimall.group'`. A detailed description of the calculated substituent properties is available [in a tutorial in the documentation.](https://aiida-aimall.readthedocs.io/en/latest/tutorials/aimqbgroupcalculation.html) Integrated and graph properties are obtained.
Some of the workflows in `aiida-aimall` automate calculation of substituent properties from AIMAll output. These substituent properties have been developed by the authors.[@klg] The `SubstituentParameterWorkChain` does this automatically, and any routine AIMAll calculation can make use of this by using the `AimqbGroupParser`, which can be provided in metadata input to `AimqbCalculation` as an entry in the metadata dictionary: `metadata.options.parser_name:'aimall.group'`. A detailed description of the calculated substituent properties is available [in a tutorial in the documentation.](https://aiida-aimall.readthedocs.io/en/latest/tutorials/aimqbgroupcalculation.html) Integrated and graph properties are obtained.

## Integrations with Computational Chemistry Software

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# Acknowledgements

We acknowledge NSERC, NWO Heritage ....
We acknowledge the National Science and Engineering Research Council of Canada (grant RGPIN-2022-05060), and the Northern Ontario Heritage Fund Corporation (grant 7401278) for financial support.

# References

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