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rmrresearch / GhostFragment

Library focused on fragment-based methods and basis-set superposition corrections
https://rmrresearch.github.io/GhostFragment/
Apache License 2.0
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Generate Inputs #24

Closed ryanmrichard closed 1 year ago

ryanmrichard commented 1 year ago

The goal of this issue is to create a function hydrocarbon_fragmented_nuclei which takes the number of carbons in the hydrocarbon (and potentially the number of carbons per fragment) and returns a FragmentedNuclei object of the fragments. I wrote a similar function for the water clusters here

ryanmrichard commented 1 year ago

This was done as part of #23.