Possible errors in the supplied basis files (data/BASIS_SET and data/ALL_BASIS_SETS)

Daniele Fontanari danielef... at gmail.com
Wed Nov 9 16:05:41 CET 2016


Hello everyone,
While browsing the various basis sets and I noticed something odd.

We have the definition of "Si DZ-ANO" (Roos Augmented Double Zeta ANO basis 
sets) in two files and they differs (they seem both valid but one has 3 
exponent sets and the other 4, but on the first 3 exponent sets they are 
the same)

https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_SET#L108
https://github.com/cp2k/cp2k/blob/master/cp2k/data/ALL_BASIS_SETS#L155

moreover we have ththe definition of "Li DZVP-GTH-BLYP" (DZVP basis sets 
optimized for the GTH pseudopotential and the BLYP exchange-correlation 
functional) in these two files and again they differs, in this case however 
it seems that the one in ALL_BASIS_SET might not be valid, since it states 
the existence of 2 exponent set, but it appears that only one exponent set 
is present (where in the other file it looks fine, and give only one 
exponent set. The exponents in the set are the same):

https://github.com/cp2k/cp2k/blob/master/cp2k/data/BASIS_SET#L3244
https://github.com/cp2k/cp2k/blob/master/cp2k/data/ALL_BASIS_SETS#L3972

However I am no expert, so I might be wrong.

Cheers

Daniele
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