[CP2K-user] [CP2K:22137] Seeking larger basis sets (e.g., TZVP) with broad element coverage similar to DZVP-MOLOPT-SR-GTH

[yj jiang]

Dear CP2K Community,

I hope this message finds you well.

In my routine CP2K calculations (mainly PBE and HSE06), I have been 
consistently using the DZVP-MOLOPT-SR-GTH basis set from the BASIS_MOLOPT 
file, together with GTH-PBE pseudopotentials. I really appreciate this 
basis set because of its comprehensive element coverage—it practically 
covers all elements up to Rn (excluding the lanthanides).

Currently, I am looking to upgrade to a larger basis set, such as a full 
DZVP or TZVP, primarily to reduce the Basis Set Superposition Error (BSSE) 
in my systems. However, my strict requirement is that *the element coverage 
must be as comprehensive as that of DZVP-MOLOPT-SR-GTH*, and it should 
behave similarly well with GTH pseudopotentials.

Could anyone kindly point me to the appropriate basis set file or specific 
basis set family within the CP2K distribution that fits these criteria?

Thank you very much in advance for your time and suggestions!

Best regards,

Yongjie Jiang

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