Implementing new functionals

Matt W MattWa... at
Thu May 1 08:25:13 UTC 2014

I think your setup looks OK for distances ~< 10 A. Why you appear to get no 
binding I'm not sure.

Did you check with a known to be working functional?


On Thursday, May 1, 2014 9:10:42 AM UTC+1, August Melcher wrote:
> So should I use a different solver and rerun? Just zooming in on the plot 
> doesn't help.
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