| 8:48:47 AM PDT - Sat, Jul 9th 2016 |
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Hi Xiaoming,
A key thing that I often forget when I revisit CDFT is that you need a sufficiently diffuse basis set for the Lagrange multipliers to be able to act.
I dug up a couple of examples for CDFT from a few years ago. I would imagine adding a load of diffuse functions to the above will get it to work. More complex ways of getting it to converge are to do calculate the electronic structure on the fragments in the correct charge state separately, and then combine these as the guess for CDFT. These are presented for a Ethylene molecular pair, but I used the same scripts for dye molecules + fullerene/oligomer pairs.
https://github.com/jarvist/NWCHEM-examples/tree/master/CDFT-Ethylene
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