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Re: [sdpd] Re: Optimizing optimization
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<p><br>
>For a more pragmatic justification, we optimised 241 high-quality <br>
>single-crystal crystal structures from Acta Cryst. E with DFT with <br>
>the unit-cell parameters fixed and free, with and without dispersion <br>
>correction; we published our results in Acta Cryst. B last year <br>
>(section 3.6 in Van de Streek & Neumann, 2010, Acta Cryst. B66, <br>
>544-558; the paper is "open access" and can be found here<br>
><br>
><<a href="http://scripts.iucr.org/cgi-bin/paper?S0108768110031873";>http://scripts.iucr.org/cgi-bin/paper?S0108768110031873</a>><a href="http://scripts.iucr.org/cgi-bin/paper?S0108768110031873";>http://scripts.iucr.org/cgi-bin/paper?S0108768110031873</a><br>
<br>
Nice and instructive paper.<br>
<br>
However, among the five main occasions where independent information from<br>
d-DFT can be very useful, the third (to determine the positions of H atoms) you<br>
list is more than a bit contradicted just before the conclusion :<br>
"the applicability of the d-DFT method to locate H atoms is<br>
limited, and in principle the d-DFT method cannot currently<br>
be used to decide between a co-crystal or a salt."<br>
<br>
Also, I would have expected a different comparison with the experimental<br>
results than the r.m.s Cartesian displacement excluding H atoms. Given that<br>
the Fobs are always available for recent Acta Cryst papers, it was easy to<br>
make a refinement of only the thermal parameters, with your optimized<br>
coordinates fixed, getting R factors to compare. If large discrepancies,<br>
then either there is systematic experimental error (considering DFT is<br>
close to perfection) or DFT is not so close to perfection.<br>
<br>
Anyway, for sure, the tendency in case of a SDPD is to present both<br>
results, from Rietveld refinements and then optimized. Even me I will<br>
apply that rule, as soon as I can afford computer equipment as expensive<br>
as a diffractometer and dispose of a d-DFT software with a clear manual.<br>
<br>
By the way, your study of >200 cases suggests that your own installation<br>
has attained a large degree of automatization. Congratulations. I would suggest<br>
the opening of a Web page where people could load their data to optimize,<br>
for free or for some reasonable cost (remember that >50000 structures are<br>
published each year - the total income per year would be ~10.000.000 $ for<br>
10 $ the per-atom optimization).<br>
<br>
Best regards,<br>
<br>
Armel<br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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