[CP2K-user] [CP2K:20410] Missing basis sets in online database

[Thomas Kühne]

Dear eftrsd, 

the website is accessing the files within cp2K/data. The correct 
one for the particular basis set you are requesting is:  
https://github.com/cp2k/cp2k/blob/master/data/BASIS_MOLOPT
Therein the TZV2PX-MOLOPT-GTH-q4 for carbs is present. 

Best, 
Thomas Kühne

P.S. BTW, I am also able to retrieve the correct basis sets and PPs 
also vie Pierre Beaujean’s website … 

> Am 03.07.2024 um 12:56 schrieb rashe... at gmail.com <rashedeffat at gmail.com>:
> 
> Hi Frederick,
> 
> Thanks for your response. Actually, the 7.1 and 9.1 versions are the only available options on the HPC that I can use currently. I am actually having trouble running a job on this HPC. So I would appreciate it a lot if someone ran the attached job oon their hardware and let me know if the run was successful. 
> 
> Thanks,
> eftrsd
> 
> On Wednesday, July 3, 2024 at 11:09:09 AM UTC+3 Frederick Stein wrote:
> Dear eftrsd,
> I have never heard of this page before but if you mean the parameters for Carbon, then I am able to find them there. I am sure that you are able to find the parameters in the data directory (compare the current https://github.com/cp2k/cp2k/tree/master/data <https://github.com/cp2k/cp2k/tree/master/data>) of your CP2K installation.
> Anyways, is there a specific reason to stick to such an old version released 5 years ago? The current release is 2024.1.
> Best,
> Frederick
> 
> rashe... at gmail.com <applewebdata://863F012B-5484-4C2D-86AD-44BE30FE4966> schrieb am Dienstag, 2. Juli 2024 um 18:17:08 UTC+2:
> Hello,
> 
> Sometime ago, I used cp2k version 2.6 with the basis set TZV2PX-MOLOPT-GTH-q4 with the potential GTH-PBE-q4. I am now preparing cp2k files to be used in version 7.1, however, I cannot find this basis set in the updated data files found here:
> 
> https://cp2k-basis.pierrebeaujean.net/ <https://cp2k-basis.pierrebeaujean.net/>
> 
> Has it been renamed? Can I still use the older data files with the newer cp2k versions?
> 
> Thanks
> eftrsd
> 
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> <BASIS_SET><cp2k.inp><GTH_POTENTIALS-05.07.13>

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