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Reference Data for: „An iterative fragment-scheme for the ACKS2 electronic polarization model: Application to molecular dimers and chains“

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data.europa2026-09-09 更新2026-09-11 收录
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资源简介:

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.

创建时间:
2020-05-25
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