1) Compilation.

NTChem and MNTChem is a binary code. PIMD should be linked to the
library of MNTChem, either without OpenMP (libmntchem_mpi.a) or
or with OpenMP (libmntchem_mpiomp.a).

In makefile, set NTCHEM = -Dntchem for the former case,
NTCHEM = -Dntchem -Domp for the latter case.

For intel computers, sometimes one needs the following on both
compilation and execution.

> module unload mpt; module load intel/cur intel-mpi/cur

2) Prepare INPUT - the NTCHEM input file.

To calculate the dipole moments, one must set

&prop
Dipole_TxtOut=T
/

3) INPUT.MNTChem - the MNTCHEM input file.

Be sure to set the following values correctly NCorePerIO = $n$ and
NCorePerReplica = $n$, where $n$ should be the number of processors
(nprocs) divided by number of beads (nbead). Also set DoProp = T.

4) INPUT.xyz - the MNTCHEM/PIMD interface input file.

3
O  0.000  0.000  0.000  8.0  8.0
H  1.489  1.163  0.000  1.0  1.0
H -1.489  1.163  0.000  1.0  1.0

5) To secure memory space, Sometimes one needs the following
on execution.

> ulimit -s unlimited; export OMP_STACKSIZE=1G
