| 12:11:06 PM PST - Mon, Jan 21st 2013 |
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Quote:Bbob79 Jan 21st 10:36 am
Edo,
Thanks again. I am curious to learn what you would recommend. And, yes, I do want to constrain one c60 to have -1 charge. On the long run, I want to consider a larger cluster with that charge constraint.
Bob
Bob,
I forgot to put the "convergence nolevelshifting" line in the last dft section.
Unfortunately, cdft does not seem to like level shifting.
I have uploaded a modifed c120.nw at
http://nwchemgit.github.io/images/C120.nw
I have to tell you that I have tried to run this input for a few cycles and it
seems that cdft does not crash but it does not seem likely to reach convergence.
Edo
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