<div dir="ltr">I am working on a project where I iteratively call a all-electron DFT calculation in cp2k and, among other values, take the basis sets. Now, I have the problem, that the contraction coefficients in the basis set file differ from the coefficients which are used within the atom-routine (atom_info(in, im)%atom%basis%cm). Somehow, the coefficients in the basis set seem to be normalized since they are unity whenever only one primitive GTO is contracted. Unfortunately, I was not able to figure out, how this normalization is done. Example basis file C DZVP-ALLELECTRON DZVP-ALL 6 1 0 0 6 1 2808.0640000000 0.0020178300 421.1383000000 0.0154332000 95.5866200000 0.0755815500 26.7390000000 0.2478282000 8.4328270000 0.4793725000 2.7605820000 0.3338344000 2 0 0 2 1 5.4470040000 -0.0778407700 0.4792422000 0.5689560000 3 0 0 1 1 0.1461565000 1.0000000000 ... Coefficients called by cp2k: 6 1 0 0 6 1 2808.0640000000 1.967... 421.1383000000 3.625... 95.5866200000 5.838... 26.7390000000 7.362... 8.4328270000 5.993... 2.7605820000 1.806... 2 0 0 2 1 5.4470040000 -0.701... 0.4792422000 0.828... 3 0 0 1 1 0.1461565000 0.597... ... Of course the first guess would be that they are normalized with respect the primitive GTOs or the contracted one but neither works. So I would really appreciate an idea of somebody how knows something about the cp2k basis set format. Thank you very much </div>