NoSpherA2
Non-Spherical Atomic Form Factors in Olex2
NoSpherA2
Atoms are not spheres! Non-Spherical Atoms in Olex2.
The basic workflow of Hirshfeld Atom Refinement (HAR) in NoSpherA2
It is now possible to refine routine structures with olex2.refine using non-spherical atomic form factors. This technique is state-of-the art and will improve your structures significantly.
NoSpherA2 constitutes a real game change in the way routine structures will be done in the future – and it is here, right now, for you to try.
The mathematical, theoretical and practical details of this technique are necessarily quite complex – but that doesn’t mean that it is difficult to use NoSpherA2! If you want to dig deeper we refer you to the original paper at DOI: 10.1039/D0SC05526C.
If you use NoSpherA2 you agree to cite the following literature in your main manuscript.
- Kleemiss et al., Chem. Sci., 2021, DOI: 10.1039/D0SC05526C
Paper
NoSpherA2 is included with all versions of Olex2-1.3 – in up-to date versions, it is activated by default – ready to use! – if your version of Olex2 isn’t up to date, then please make sure you have automatic updating switched on and get the new version.
Florian Kleemiss gave a lecture on NoSpherA2 at the Rigaky Advanced Crystallography School on 11/12/2020. This video is well worth watching in full if you are interested in this subject!
This is an older recording (March 2020) of a presentation by Florian Kleemiss, the principal author of NoSpherA2, explains what this is all about. It is about an hour long, but will give you a good insight into what NoSpherA2 is and what it isn’t!
NoSpherA2 Refinement
Selecting your Settings for the Refinement setup
NoSpherA2 Properties
Visualizing results based on your wavefunction
Diagnosing Problems
When things go wrong with NoSpherA2
Frequently Asked Questions
Selected questions that occurred.