an oddity with the x2c-qzvppall basis set for Gd

[Bradley Welch]

Molpro users and developers

I am attempting to get a few bde's with the x2c-qzvppall basis set. I am getting some asinine bde's for the Gd containing species. I have checked the basis set exchange against the basis set developers paper to confirm the coefficients and exponents are the same. One thing I have noticed is the 2px,py,pz orbitals are not degenerate. I do not have this issue (or the energetics issue) with the x2c-tzvp basis set. What could be causing this? I've attached the output file.  I have also reached out to the developer, but I wanted to know if there are some potential fixes on the molpro side I could implement. 

Best

Bradley Welch

[peterso...@gmail.com]

Hi Brad,

I was playing with this basis set tonight on the Gd atom and getting some very odd HF energies - some seemingly much too low. The contraction patterns are very strange, but I have no idea what might be going on. I tried to run it uncontracted, but the way they’ve set up this basis set it makes that difficult since there are several exponents that are nearly the same.

best,  -Kirk

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