This repository stores a polymer database with a corresponding analysis of the quantities which have been computed using the ab-initio (quantum mechanical) program ORCA. The workplan and the suggested activities are described in the document WP_KURF_2023.pdf within the bibliography folder. The next list explains the contents found in every folder.
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bilbiography: Contains an introductory document explaining the topic of polymers and the roadmap of the project.
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orca: Stores input files with simple examples to perform geometry optimization calculations for polymers (legacy). This is not needed for KURF_2023.
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polymers: Contains a set of 111 selected structures which will be used to test the software development required for this project. Also, it contains the python code orca_elec_prop.py which extracts the relevant information from quantum-mechanical calculations performed with ORCA.