[Cod-bugs] depositing "duplicates"

Rakovský Erik erik.rakovsky at uniba.sk
Mon Jun 21 19:47:28 EEST 2021

Hello Anatas & co. 🙂
so my problem in short is that I need to have deposited 4 structures of the same compound and the same polymorph but refined using several strategies. The results/differences will be thoroughly discussed in the article.
For example

  *   "routine" refinement with geometrically placed hydrogens, X-H distances fixed in default distances, Uiso(H) riding (1.2 or 1.5 times Ueq of parent atom)
  *   the same strategy but X-H distances free to refine and even Uisos can be sometimes refined freely, too
  *   Hirshfeld atom refinement using several methods (HF/DFT, various basis sets or functionals) - in my case, I used two different basis sets for final two refinements

originally I described the refinement using

HAR refinement using NoSpherA2/ORCA
def2-TZVPP basis set
PBE0 functional
integration accuracy Max
SCF Threshold VeryTightSCF
SCF Strategy VerySlowConv

any idea how to do this without the exploit of _chemical_compound_source or other tag?

Best regards,
Erik Rakovsky

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