On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system

On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system

In this study, the flexibility of the multipole Hansen–Coppens (HC) model refinement is investigated on calculated structure factors from a DFT reference for the tetrakis(μ-acetato)diaquadicopper model system (CCDC reference 1811668). The effect of the resolution [sin(θ)/λ], the Cu scattering factor...

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Bibliographic Details
Main Authors: Andrej Hlinčík, Tadeáš Fülöp, Peter Herich, Jozef Kožíšek, Karol Lušpai, Lukáš Bučinský
Format: Article
Language:English
Published: International Union of Crystallography 2025-07-01
Series:IUCrJ
Subjects:
hansen–coppens model
multipole model
benchmarking
density functional theory
dft
ab initio studies
experimental errors
computational modeling
molecular crystals
materials modeling
molecular simulations
Online Access:https://journals.iucr.org/paper?S2052252525003355
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