Request for Tl PP

[arshamsam]

Dear developers,
Thanks for all your work on completing the tabulated PPs.
I was wondering if there is any ccECP for Thallium (Tl).

[OmarMadany74]

Hello Sam,

We are actively developing a ccECP for Thallium. Our current focus is on a large-core variant with the [Xe]4f¹⁴5d¹⁰ core (replacing 78 electrons, leaving 3 valence electrons).

Do you have specific requirements for Tl in your research applications? We appreciate user insights as they help inform our prioritization.

Regards,
Omar

[arshamsam]

Hi Omar,

Thanks for your reply. Thank you for developing ccECPs, which are beneficial to the community.
The energy difference between 6s, 5d, and 4f electrons in Tl is relatively small. In some systems, 5d electrons may act as valence electrons rather than 6s electrons. It would be a great help if a small core PP becomes available.

Best wishes,
Sam