Theoretical and numerical comparison of quantum- and classical embedding models for optical spectra

This repository contains the files for the computational study on "Theoretical and numerical comparison of quantum- and classical embedding models  for optical spectra".
The repository is organized into different folders as described below:

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1_pna
This folder contains the configuration structures for p-nitroaniline extracted from the Molecular Dynamics (MD) simulations in *.xyz format that were used for any further calculations.
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2_pftaa
This folder contains the configuration structures for pentameric formyl thiophene acetic acid extracted from the Molecular Dynamics (MD) simulations in *.xyz format that were used for any further calculations.
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We acknowledge funding by the German Research Foundation (DFG) through the Emmy Noether Young Group Leader Programme (CK, project KO 5423/1-1), The Villum Foundation, Young Investigator Program (EDH, grant no. 29412), the Swedish Research Council (EDH, grant no. 2019-04205), and Independent Research Fund Denmark (EDH, grant no. 0252-00002B and grant no. 2064-00002B) for support.