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Hirshfeld Atom Refinement

Hirshfeld Atom Refinement

Author: OlexSys Ltd/23 November 2017/Categories: News

HARt is a program which performs Hirshfeld Atom Refinements (HAR) within a terminal environment or within the newly implemented HARt interface inside Olex2. HAR is a refinement procedure that applies tailor-made aspherical scattering factors obtained from a theoretically calculated electron density.

Hover the mouse above the HAR electron density map below and what the density looked like in a 'normal' independent atom refinement!

 

The updated version of HAR will be available with the next update of Olex2.
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Did You Know?

The latest version of ShelXL is fully supported by Olex2. 

Please use the latest versions of ShelXL. If you haven't updated to ShelXL-20XX yet, then please get your copy now by searching for SHELX on the web!

What's New

Two Olex2 Workshops in Southampton: June 12/13 2018

Two Olex2 Workshops in Southampton: June 12/13 2018

There will be two Olex2 workshops organised by the UK National Crystallography Service in June.

11 May 2018/Author: OlexSys Ltd/Number of views (1571)/Comments (0)/
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