Published October 14, 2024
| Version v2
Dataset
Open
Dataset for the article "Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis"
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1.
Technical University of Denmark
- 2. UiT The Arctic University of Norway
Description
This dataset contains the raw data and Jupyter notebooks used in the article "Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis."
Notes (English)
The authors gratefully acknowledge financial support from VILLUM FONDEN (Grant No. VIL29478) and the Research Council of Norway through its Centres of Excellence scheme (Grant No. 262695). Computational resources for this work were provided by DeiC National HPC (g.a. DeiC-DTU-N2-2023026) and used at the Danish National Life Science Supercomputing Center, Computerome.
Files
README.md
Additional details
Related works
- Is supplement to
- Preprint: 10.26434/chemrxiv-2024-63t4k-v2 (DOI)