I have added the Tb and Sn ccECPs so that these potentials can be referenced in future work. Both of these now include the Gaussian code format basis sets and ECPs.
In Tb, I didn't include augmented type basis sets since rare-earth elements are usually either R+3 or R+2, so I don't think there is a need for augmentations. In addition, here, I was able to go only up to QZ since higher spherical harmonics than i are not implemented in Molpro.
The Tb basis set contractions were taken from atomic natural orbitals. In optimizing the "core (C)" terms for Tb basis sets with CI, I observed that some of the exponents preferred smaller values than valence-only optimized terms, which is a bit unusual. However, both the valence-only and "core-core + core-valence" correlation energy convergences look very reasonable. If the ongoing work on f-elements finds better ways to optimize basis sets for these elements, I will be happy to re-optimize and replace these basis sets.
prckent
commented
1 year ago
I have added the Tb and Sn ccECPs so that these potentials can be referenced in future work. Both of these now include the
Gaussiancode format basis sets and ECPs.In Tb, I didn't include augmented type basis sets since rare-earth elements are usually either R+3 or R+2, so I don't think there is a need for augmentations. In addition, here, I was able to go only up to QZ since higher spherical harmonics than
iare not implemented in Molpro.The Tb basis set contractions were taken from atomic natural orbitals. In optimizing the "core (C)" terms for Tb basis sets with CI, I observed that some of the exponents preferred smaller values than valence-only optimized terms, which is a bit unusual. However, both the valence-only and "core-core + core-valence" correlation energy convergences look very reasonable. If the ongoing work on f-elements finds better ways to optimize basis sets for these elements, I will be happy to re-optimize and replace these basis sets.
Gani