From: Karol L. <kar...@kn...> - 2007-12-10 22:18:24
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On Friday 30 November 2007 14:53, Noel O'Boyle wrote: > On 30/11/2007, Jean-Didier Mar=C3=A9chal <jea...@ua...> wro= te: > > Well, I see that I could have done in four lines what I managed with > > twice more. > > > > One question though, is there any possibility to collect the root from > > the gaussian output? > > I'm afraid not. This seems to be true for both cclib and openbabel. Hi jean and Noel. I think I'm missing part of the discussion here. What do = yo=20 mean by 'root'? Cheer, Karol =2D-=20 written by Karol Langner pon, 10 gru 2007, 23:17:20 CET |