Problems with CDFT and Becke populations (NWChem 6.6)

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Brose,

I've been trying to troubleshoot this for a few weeks now, and one thing that I've noticed is that you have to explicitly tell NWChem to partition the electron density using the Becke scheme. The CDFT code reads the partition weights directly from the grid files, and if you use the default grid settings (erf1), the "Becke populations" won't actually be Becke populations. Try this in your DFT section:
dft
  grid fine becke
end

In my experience, this fixes the multiplier limit issue in about 1/3 of the cases I tried, though it's by no means a complete fix - just a possible step in the right direction.


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