PM6D3H+, PM7, PM7-TS

[E R]

PM6D3H+ was incorporated into GAMESS, see

Kromann JC, Christensen AS, Steinmann C, Korth M, Jensen JH. (2014) A
third-generation dispersion and third-generation hydrogen bonding
corrected PM6 method: PM6-D3H+. PeerJ 2:e449
https://doi.org/10.7717/peerj.449 
<https://www.google.com/url?q=https%3A%2F%2Fdoi.org%2F10.7717%2Fpeerj.449&sa=D&sntz=1&usg=AFQjCNG2BiLJy3PdPgDrZ43gGf4-lbK17A>

and 
http://proteinsandwavefunctions.blogspot.com/2014/09/pm6-dftb-gamess-enzyme-design-protein.html 
<http://www.google.com/url?q=http%3A%2F%2Fproteinsandwavefunctions.blogspot.com%2F2014%2F09%2Fpm6-dftb-gamess-enzyme-design-protein.html&sa=D&sntz=1&usg=AFQjCNFFI9oYsik4tCwFLTDl9EuxUNJX2w>
...the linked paper tabulates accuracies on the S22 and S66 databases
of about 0.6 kcal/mol MAD, 2.11 kcal/mol max. error...

but because GAMESS lacks general periodic and slab capability as well as 
some MD capabilities, it would be useful to use this in cp2k.

The code is GPLv2 at 
https://github.com/jensengroup/hydrogen-bond-correction-f3 
<https://www.google.com/url?q=https%3A%2F%2Fgithub.com%2Fjensengroup%2Fhydrogen-bond-correction-f3&sa=D&sntz=1&usg=AFQjCNEvS6PddSSjUb-PBW5U7YICwY4XoA>
(and gives energies and gradients in the standalone.)

In addition, the accuracy of the related PM6-DH+ on the S22 and S66
databases is listed in tables 2 & 3 of
https://www.chem.purdue.edu/slipchenko/pubs/pdf/2012_EFP_S22.pdf 
<https://www.google.com/url?q=https%3A%2F%2Fwww.chem.purdue.edu%2Fslipchenko%2Fpubs%2Fpdf%2F2012_EFP_S22.pdf&sa=D&sntz=1&usg=AFQjCNHMm2MQNMGh4h700BiN5s2yZs-vzg>
is compared to higher levels of theory and performs well.

(Also, as I surmised, the DFT-D3 corrections under XC don't work with SE, 
so...)

Is there any chance of including/interfacing this in cp2k?


Similar corrections are included in PM7 and PM7-TS, so this would likely be 
a
step to implementing these....

PM7 and PM7-TS
http://link.springer.com/article/10.1007/s00894-012-1667-x/fulltext.html 
<http://www.google.com/url?q=http%3A%2F%2Flink.springer.com%2Farticle%2F10.1007%2Fs00894-012-1667-x%2Ffulltext.html&sa=D&sntz=1&usg=AFQjCNHbCHbH9N77q6ZpTVYKHj4Rc7eo1A>
(accuracies of PM6-DH+ and PM6-DH2 also tabulated here)
Supplementary material has parameter listings for both.

The transition-state parameterization/capability would also be useful to 
have.


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