| 7:48:40 AM PDT - Mon, Apr 23rd 2012 |
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Quote:Huub Apr 20th 6:16 pmHi Rick,
So I think we now know what the issues are. However, at the present time there does not seem to be a way to automatically complete this calculation successfully. If you want I can send you the results of the calculations I have done, just let me know.
Best wishes,
Huub
Huub,
Thanks very much for looking into this. I need to think about this a little bit more to see whether I'm making bad assumptions about the system, or giving it a bad geometry or something. Can't imagine why anything out of the ordinary would be happening here.
(Pause as he looks at what he sent it.)
I sent you the harder of the two geometries I was looking at with solvation, the anion of ethylene carbonate, which does (at some point) decompose after accepting an electron. Jaguar has this being weakly bound (and converge-able) after accepting the electron, but when the decomposition occurs doesn't seem clear to me, and I was hoping to hit this with a higher level of theory in NWChem.
For the problems you looked at, it seems like the unstable geometry makes this an unfair case. However, I get something very similar with neutral ethylene carbonate, oddly enough, which is perfectly stable in ethylene carbonate solution.
FYI, this is the electrolyte in Li-ion batteries, and the decomposition here is what forms the solid-electrolyte interphase, which passivates the anode against thermal runaway.
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