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Document type:
Forschungsdaten
Publication date:
25.05.2020
Responsible:
Oberhofer, Harald
Author affiliation:
TUM
Publisher:
TUM
Title:
Reference Data for: „An iterative fragment-scheme for the ACKS2 electronic polarization model: Application to molecular dimers and chains“
Time of 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):
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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