New package in Debichem: BAGEL, a quantum-chemistry package which includes relativistic corrections and has a focus on multi-reference methods. It extends the current functionality of computational chemistry packages in Debian by the following:
* Complete active space SCF (CASSCF), including analytical gradients
* Complete active space second order perturbation theory (CASPT2), including analytical gradients
* N-electron valence-state second order perturbation theory (NEVPT2)
* Mult-state internally contracted multireference configuration-interaction (ic-MRCI)
All of the above can use density-fitting as well. However, note that BAGEL does not currently have a disk interface, so computations need to fit in memory.