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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

Olex2 Workshop at the ECM in Vienna 2019

Olex2 Workshop at the ECM in Vienna 2019

There will be an official Olex2 Workshop at the start of this year's ECM32 on August, 17th (Sunday) in Vienna, Austria. Registration is open to all -- whether you attend the ECM or not!

13 March 2019/Author: OlexSys Ltd/Number of views (718)/Comments (0)/
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