Include positronic basis sets of Moncada et al

[susilehtola]

Basis sets from Chem. Sci. 11, 44 (2020)

[susilehtola]

@bennybp good to merge

[bennybp]

Just making sure I understand how these are constructed:

From the SI:

For the PsX-DZ dataset, alpha = 0.0190 and beta = 2.734. So by my reading the exponents should be 0.0190, 0.051946, 0.14202036 ...

But in your reference file they are 0.0190, 0.02443167421, 0.03141614235, ...

Seems like in the test files they are actually alpha * beta^(i/(n_l-1)) ?

[susilehtola]

Damn, good catch. Yes, there was a typo in the script in the historical repo; I copy-pasted the script from the epc-8s8p8d basis where the arguments were different in that beta wasn't given, only the minimum and maximum exponent. Fixed

[susilehtola]

@bennybp any reason why this has been sitting for 3 months without a merge?