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
Jürg Hutter
BASIS_MOLOPT_UZH
POTENTIAL_UZH
provide a DZVP/TZVP/TZV2P set covering most of the periodic table.
best regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of yj jiang <rudin...@gmail.com>
Sent: Thursday, March 26, 2026 4:54 AM
To: cp2k
Subject: [CP2K:22137] Seeking larger basis sets (e.g., TZVP) with broad element coverage similar to DZVP-MOLOPT-SR-GTH
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/804f293c-88f4-4883-91b3-7c30605c18b8n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/804f293c-88f4-4883-91b3-7c30605c18b8n%40googlegroups.com?utm_medium=email&utm_source=footer>.