NWChem 6.3 doesn't work with PUPIL2.0 properly
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#19 NWChem 6.3 doesn't work with PUPIL2.0 properly
When electrostatic embedding is performed using recent versions of NWChem (v6.3) a wrong behaviour with the PUPIL 2.0 is observed. On the other side, NWChem 6.1.1 does not show this error. It seems that on the recent versions of NWChem have changed the way on that point charges are written on the input file. A new specialized input file writer should be added to avoid this problem.
A new interface with NWChem v6.3 has been implemented in order to differentiated the way that the point charges are written on the NWChem input file.
This capability will be incorporated on the new release 3.0