Practicality and reliability of hybrid functional for PBC calculations

[Mostafa Abedi]

Hi Everyone,

I am planning to perform some PBC AIMD simulations for a bulk methane system containing 100 CH4 molecules. My preference is to use the ωB97M-V or M06-2X functionals with a triple-zeta basis set. I've been running a test calculation with ωB97M-V and it seems it's extremely slow even with the SZV basis set. I'd like to know if there is any way to make it faster. Any suggestions or help would be greatly appreciated. Many thanks.

Best,

Mostafa    

[Jürg Hutter]

Hi

to efficiently use the HFX code in CP2K you should use a segmented contracted basis. I would
suggest to use the "GTH" basis sets from data/GTH_BASIS_SETS.

However, the real power of the code lies in the ADMM approximation. Use the MOLOPT basis
sets with a corresponding ADMM basis (e.g. cpFIT3)

regards

Juerg Hutter

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Sent: Friday, June 3, 2022 5:41 PM
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Subject: [CP2K:17076] Practicality and reliability of hybrid functional for PBC calculations

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[Mostafa Abedi]

Dear Juerg,

Many thanks for your great suggestions. I'll try them.

Best,

Mostafa