Known, but Unsolved Errors

Due to a complicated numerical problem, resulting in loss of precision for certain integrals, calculations with very steep functions (typically, using ZORA basis sets) may fail on Cray systems with the error message 'singular sfit matrix'. We have analyzed and understood the cause and are working on a repair.

Cerius2 fails to display orbitals computed in a relativistic Spin-Orbit calculation. This is not really a bug: it has simply not been implemented (for good reasons) yet. We’re considering to work on this for a future release.