CDFT: Unable to improve the multipliers 0

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Forum Vet

4:42:24 PM PST - Fri, Jan 18th 2013
Fragment Guess
Bob, You might want to use a fragment guess made of two separate c60 molecules to make the cdft work a bit easier. I have upload an input file that shows how to do it in practice http://nwchemgit.github.io/images/C120.nw Cheers, Edo