Solid-state calculations for iterative refinement in quantum crystallography using the multipole model
A quantum crystallographic refinement methodology has been developed using theoretical multipole parameters generated directly from solid-state calculations using the CRYSTAL17 program. This refinement method is comparable to other transferable form factor approaches, such as the Invariom model, but...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2025-05-01
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| Series: | IUCrJ |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2052252525002040 |
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