When performing an NMR calculation on PH2F using the input given below,
the output only gives me analysis of the MO contributions, U1K values
etc for the P chemical shift and not contributions to the H or F shifts,
(although it gives shielding tensor values for all nuclei).

NMR
  OUT ALL ISO
  U1K BEST
  ANALYSIS MAXMEMORYUSAGE 960
End

Does anyone know how to make the output print MO contributions for all
nuclei?

Helene Dinsdale
Received on 2004-11-19 13:44:10