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- Title:
Reference Data for: „An iterative fragment-scheme for the ACKS2 electronic polarization model: Application to molecular dimers and chains“
- Document type:
- Forschungsdaten
- Publication date:
- 25.05.2020
- Responsible:
- Oberhofer, Harald
- Authors:
- Gütlein, Patrick; Blumberger, Jochen; Oberhofer, Harald
- Author affiliation:
- TUM
- Publisher:
- TUM
- End date of data production:
- 08.05.2020
- Subject area:
- CHE Chemie
- Other subject areas:
- PHY Physik
- Resource type:
- Simulationen / simulations; Statistik und Referenzdaten / statistics and reference data
- Data type:
- Texte / texts; Tabellen / tables; Programme und Anwendungen / software and applications
- Description:
- The data contains the geometries, electronic structure parameter input (FHI-aims code) and ACKS2 matrix element files for a small test set of aromats to validate the f-ACKS2 technique. Additionally, a python-code minimal working example is given on how to read the matrix elements from file.
- Method of data assessment:
- The data has been extracted from electronic density functional theory studies with the FHI-aims code (PBE functional and standard „tight, tier 2“ settings).
- Key words:
- Density Functional Theory; Polarization; Classical Force Fields; Organic Solids
- Technical remarks:
- View and download (3.6 MB total, 5 files)
The data server also offers downloads with FTP
The data server also offers downloads with rsync (password m1546236):
rsync rsync://m1546236@dataserv.ub.tum.de/m1546236/ - Language:
- en
- Rights:
- by-sa, http://creativecommons.org/licenses/by-sa/4.0
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