Most recent CHON ChiMES parameter file for DFTB+

[Xavier Bidault]

Hello,

I heard about ChiMES during the 2022 APS March meeting, and I started to assess DFTB/ChiMES capabilities for organic explosives. Currently, the parameter file provided with DFTB+ seems related to the 2020 study with DFTB mio. However, your most recent study seems related to DFTB 3ob and I would be interested in testing ChiMES related to these parameters. Would you mind sending me the ChiMES paramater file for DFTB+ related to this study (High Accuracy Semi-Empirical Quantum Models Based on a Reduced Training Set)? As written in the paper, I sent an email to request the file.

Thank you,

Xavier Bidault

[Manuel Melle Franco]

I just read your JPCL paper and the results are really impressive.

In my group, we use a lot DFTB before DFT in different kind of molecules and materials  

I would be delighted to try it in our systems, which go from proteins and peptides, to organic molecules, crystals, carbon nanomaterials, and COFs. 

best regards, 

Manuel Melle Franco 

[Manuel Melle Franco]

I forgot to mention, that I put my email as a reply from a previous request as I am asking for the same parameters. 

regards

M

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CICECO - Aveiro Institute of Materials & Department of Chemistry

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[ChIMES]

Hi Manuel,

Thank you for your interest in DFTB/ChIMES! We'll send you the parameters from the JPCL paper shortly. Please let us know how things go.

Best,

Nir

[Goldman, Nir]

Hi Huy,

 

Can you please send your DFTB/ChIMES parameters from the JPCL paper to Manuel? Thanks.

 

Best,

 

Nir

 

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Nir Goldman

Material Sciences Division, PLS

Lawrence Livermore National Laboratory

P.O. Box 808, L-285

Livermore, CA 94551-0808

Phone: (925) 422-3994

https://people.llnl.gov/goldman14

To view this discussion on the web visit https://groups.google.com/d/msgid/chimes_software/CAJO9Z5zV014mEbr5XjE25wSwRQiHDbrUPeNunPopVF0tHagCLg%40mail.gmail.com.

[Pham, Huy]

Hi Manuel,

 

Please find the ChIMES parameter file attached.

 

Let me know if you have any problem.

 

Best,

 

Huy

 

----------------------------------------------------------

C. Huy Pham

Staff Scientist

Lawrence Livermore National Laboratory

Physical and Life Sciences Directorate

Materials Science Division, L-287

7000 East Ave, Livermore, CA 94550

Phone: (925) 422-7881

[Manuel Melle Franco]

Thanks Nir,  great work you are doing guys, the results with the coumarin are specially impressive!

Regards 

Manuel

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[Manuel Melle Franco]

Thanks, I'll try it ASAP, really great work BTW!

regards

M