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

`mpshift` will then calculate both the SCF and MP2 shielding
constants. The result is written into the `control` file after
the keyword `$nmr mp2 shielding constants`.

The script `mp2prep` will create the keywords

$csmp2 $thize .10000000E+10 $mointunit type=intermed unit=61 size=0 file=halfint type=1112 unit=63 size=0 file=moint#1 type=1122 unit=64 size=0 file=moint#j type=1212 unit=65 size=0 file=moint#k type=1212a unit=70 size=0 file=moint#a type=gamma#1 unit=71 size=0 file=gamma#1 type=gamma#2 unit=72 size=0 file=gamma#2 type=dtdb#1 unit=76 size=0 file=dtdb#1 type=dtdb#2 unit=77 size=0 file=dtdb#2 $traloop 1 $statistics mpshiftand starts a statistics run of mpshift (by calling

`$traloop`

and
run a statistics run again. This will be done as long as your free
disk space is not sufficient for the calculation.
If the `mp2prep` script fails to run on your system, try to use
the -p option or do the procedure described above by hand. Call
`mp2prep -h`

for more informations about `mp2prep`.

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