[CP2K:8225] basis sets of Na and Al

S Ling lingsa... at gmail.com
Sun Oct 9 23:33:32 UTC 2016


The most popular basis sets for GPW/GTH calculations are MOLOPT basis sets,


You can also find this file in the $CP2K/cp2k/data directory if you have
access to the source code of CP2K on your computer.


On 9 October 2016 at 11:47, Liang Yunfeng <liangy... at gmail.com> wrote:

> Dear All,
> Could someone kindly share with me the DZVP basis sets of Na and Al, which
> are optimized for the GTH pseudopotential and the PBE exchange-correlation
> functional (Na: GTH-PBE-q9; Al: GTH-PBE-q3)?
> I could not find them in the default "BASIS_SET".
> Thanks a lot
> Sincerely, Yunfeng
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