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Hirshfeld atom refinement (HAR) combined with fragmentation and atomic density transferability was tested on various systems, both polymeric and disordered. HAR was significantly faster with these adjustments, reducing computational time… Click to show full abstract
Hirshfeld atom refinement (HAR) combined with fragmentation and atomic density transferability was tested on various systems, both polymeric and disordered. HAR was significantly faster with these adjustments, reducing computational time for larger systems with only a modest drop in accuracy.
Keywords:
fragmentation transferability;
hirshfeld atom;
transferability hirshfeld;
atom refinement
Journal Title: IUCrJ
Year Published: 2022
Link to full text (if available)
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Journal Title: IUCrJ
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!