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
• ECPs can not be used since the electrons in the ECP cores are not taken into account
• molecular point groups that contain reducible e representations are not supported (C_n, C_nh with n > 2)
• as in mpgrad, basis sets with a contraction that is greater than 10 are currently not supported
• PBE and PBE0 DFT functionals are not implemented in mpshift