RJH: changed pt0001 from 1e-4 to 1e-6 so that pathological test of pauls RJH: works.  Test for linearity of centers was too coarse and resulted in RJH: discontinuity in the energy with displacements of 1e-3.  Now RJH: presumably occurs at 1d-5 displacements.
RJH: changed pt0001 from 1e-4 to 1e-6 so that pathological test of pauls
RJH: works.  Test for linearity of centers was too coarse and resulted in
RJH: discontinuity in the energy with displacements of 1e-3.  Now
RJH: presumably occurs at 1d-5 displacements.



rangsimanketkaew/NWChem