Comments (1)
ajs99778
commented on May 25, 2024
Thanks for reporting these.
I think the main issue in part 1 is Gaussian and ORCA differing on whether their "SDD" keyword includes valence basis functions. Gaussian adds a particular valence basis set when you use "SDD" as a basis set and an ECP when you use it in the ECP section, but ORCA only includes the ECP, which is why they don't accept it for the newGTO.
For part 2, this was a bug and is now fixed.
For part 3, I'll have to look more into this, but it's looking like another case where Gaussian and ORCA disagree on what lanl2dz is (at least when it's in the %basis block).
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