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Dear Tian,
More details would be great. I will use it definitely. I am not sure how to feed the MultiWFN with X-ray data. We can get some high resolution just for this purpose at a low temperature.
Should I contact you by email?
Kind regards,
Theo
Hi,
[I am not sure if this topic was already posted, so I am posting now...]
Xray is an amazing tool but sometimes due to resolution/sensitivity it does not always provide 100% answer.
I can get XYZs from Xray, but those do not tell us much about oxidation state or hydrogens attached. Often hydrogens are invisible, and in some cases the atom assignment is not clear. For that reason I am not interested in XYZ geometry at this time, I would like to compare electron density somehow.
I am mainly interested in single molecule X-ray electron density and QTAIM analysis (with MultiWFN preferentially).
I was wondering if there is an accepted workflow to connect or compare experimental X-ray density data with those coming from DFT?
(incomplete) Some readings related to Hirshfeld atom refinement (HAR) and generalized atom refinement (GAR) which is capable of localization of hydrogen atoms, bonding electrons and anisotropic refinement of hydrogen atoms:
1. S. C. Capelli, H.-B. Burgi, B. Dittrich, S. Grabowsky, D. Jayatilaka, IUCrJ 2014, 1, 361-379.)
2. M. L. Chodkiewicz, M. Woińska, K. Woźniak, IUCrJ 2020, 7, 1199-1215.
3. M. Fugel, D. Jayatilaka, E. Hupf, J. Overgaard, V. R. Hathwar, P. Macchi, M. J. Turner, J. A. K. Howard, O. V. Dolomanov, H. Puschmann, B. B. Iversen, H.-B. Burgi, S. Grabowsky, IUCrJ 2018, 5, 32-44.
4. Tonto software package on github (https://github.com/dylan-jayatilaka/tonto) HARt performs Hirshfeld atom refinements
Thank you.
Theo
EDIT: My interest is mainly in open shell molecules, like radicals or transition metals
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