Pseudopotentials and Basis sets @ ATK

[Dipankar Saha]

Hello,

It will be helpful if you provide further details regarding :~

1)
"For our other pseudopotentials the basis sets are generated on the fly with the selected exchange-correlation potential, thus, even if the pseudopotential is not generated for the exchange-correlation functional the basis set will conform to the exchange-correlation functional"

https://docs.quantumwise.com/manuals/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html


What are these basis sets generated on the fly? How they are different from the basis sets provided in the original package?


2)
How do you define the "medium" basis set for SG15 ?? (For example,  if we take "Si" , the description is_ 3S, 3P, 3D, 2P, 3S, 1S )

Best_
Dipankar

[Petr Khomyakov]

Have a look at Appendix in our paper posted at https://arxiv.org/abs/1707.02141.