<div dir="ltr">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 </div>