Open Jellby opened 6 years ago
Conversion and analysis of data with Cartesian basis sets (6 d functions, 10 f functions, etc.) is wrong, at least from an HDF5 file. The reason is probably that the HDF5 itself is wrong (see https://gitlab.com/Molcas/OpenMolcas/issues/25)
Conversion and analysis of data with Cartesian basis sets (6 d functions, 10 f functions, etc.) is wrong, at least from an HDF5 file. The reason is probably that the HDF5 itself is wrong (see https://gitlab.com/Molcas/OpenMolcas/issues/25)