Error in Crystal basis set conversion

[QuantumEntg]

All basis sets in Crystal format now for some reason miss electrons on orbitals

For example (H atom):

1 3 0 0 3 0 (Here should be 1.0 instead of 0!!!) 1.0 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 0 0 1 0 1.0 0.1612777588D+00 1.0000000 0 2 1 0 1.0 0.1100000000D+01 1.0000000

[susilehtola]

It is not an error. The CRYSTAL format is peculiar in that it assumes that basis functions have formal occupations, which are apparently used in some code from the 1970s. There is no reason to have to specify occupations, which should be determined automatically by the electronic structure calculation. One could hack this by aufbau occupations of individual basis functions with energies determined from tabulated atomic potentials (which are included in the basis set exchange), but such a guess will anyway be horrible for uncontracted basis sets, as well as basis sets employing segmented contractions, since formal occupations only make sense for orthonormal orbitals.

[QuantumEntg]

It is not an error. The CRYSTAL format is peculiar in that it assumes that basis functions have formal occupations, which are apparently used in some code from the 1970s. There is no reason to have to specify occupations, which should be determined automatically by the electronic structure calculation. One could hack this by aufbau occupations of individual basis functions with energies determined from tabulated atomic potentials (which are included in the basis set exchange), but such a guess will anyway be horrible for uncontracted basis sets, as well as basis sets employing segmented contractions, since formal occupations only make sense for orthonormal orbitals.

I suppose it is and that’s why: If I’m not mistaken about a half year ago shell charge in Crystal basis sets was defined…

What is more, one can’t start a calculation without specified shell charge, otherwise unit cell is not neutral