| 9:25:51 AM PDT - Fri, Aug 24th 2012 |
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Quote:Edoapra Aug 24th 9:14 amRoger,
I was not able to reproduce your failure in 6.1.1
However, I add to change the line "xc pbe" to "xc xpbe96 cpbe96" (since we do not have the pbe keyword).
One I have made this change, the input worked fine for me.
Cheers, Edo
Hmmm...that is weird. It still does not work for me. Besides I have been using the pbe keyword with no problem whatsoever (with and without print debug).
In any event, I tried again, with debug print and xc b3lyp and still does not work.
Any other idea what may be going on?
Thanks Edo
Roger
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