16.1 Prerequisites

1.

mpshift needs converged MO vectors from a SCF or DFT run (dscf or ridft)

2.

for SCF or DFT calculations, no specifications have to be made in the control file but currently only closed shell cases are implemented in mpshift.

3.

to perform an MP2 calculation of the NMR shieldings you have to prepare the input with mp2prep -c