PF₃: Comparison of NMR with EPR/NMR

Sample directory: adf/PF3_nmr/

This example uses both the NMR program and the EPR/NMR program, which is somewhat different from the NMR program used in the examples above. Please check the Property Programs User's Guide for a discussion on the advantages and disadvantages of the two implementations. This example explicitly compares the two.

$ADFBIN/nmr << eor
NMR
  U1K BEST
END
eor

The NMR program can currently formally be run in parallel. Due to certain single-CPU bottlenecks, this is hardly noticeable at the moment though. For this reason, there is currently limited advantage in using more than one CPU for the nmr program. Most other property programs can currently not be run in parallel at all and require the -n1 flag.

The output of the two NMR calculations should be virtually identical.

$ADFBIN/epr -n1 << eor
CLGEPR
  NUCLEI ALL
  OUTPUT
    SIZE LARGE
  SUBEND
END

END INPUT
eor