HvD: Canonicalizing the phase of the displacement vectors in a body fixed manner. This worked well for the VSCF capability so I am hoping that it will work equally well for the ONIOM capability where I got a different ordering of energies. The test case where differences showed up was oniom3 with  the current development version of NWChem, compiled with GNU gfortran  4.1.2 20080704 (Red Hat 4.1.2-54), with MPICH2 version 1.2.1p1.
HvD: Canonicalizing the phase of the displacement vectors in a body fixed
manner. This worked well for the VSCF capability so I am hoping that it will
work equally well for the ONIOM capability where I got a different ordering
of energies. The test case where differences showed up was oniom3 with 
the current development version of NWChem, compiled with GNU gfortran 
4.1.2 20080704 (Red Hat 4.1.2-54), with MPICH2 version 1.2.1p1.





rangsimanketkaew/NWChem