Other Features and Known Limitations

the mpshift program can be restarted at any stage of computing, since all intermediate results are written into the file restartcs. In case of an external program abort you have to remove the $actual step flag (by the command actual -r or using an editor). mpshift analyses this file and decides where to continue
In molecules with ECP-carrying atoms, chemical shieldings on all the other atoms can be computed with mpshift [25] in the way suggested in J. Chem. Phys. 136, 114110 (2012).
only closed shell calculations are currently supported
molecular point groups that contain reducible e representations are not supported (C_n, C_nh with n > 2)
PBE and PBE0 DFT functionals are not implemented in mpshift