From: E.L. W. (Egon) <eg...@sc...> - 2003-05-31 04:29:57
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On Friday 30 May 2003 05:18, R Gomez wrote: > I have found that jmol-6 was unable to read my outputs from the new G03 :-( Yes, the Gaussian 2003 release 'came' a bit too late for the Jmol v6 release... There is one user that mentioned that he has a G03Reader, but I haven't heard from him afterwards... Expect v7 which will be released in June to be able to read G03. > For mortal users as me, as we can not modify jmol but we can modify the > output to be readable: > 1) In order to get your structure displayed change to Gaussian 98 (or > the version you used to run before and was successfully read by jmol) > the string Gaussian 03 after the authors list. > 2) To animated the frequencies you need: > a) delete the line just after Harmonic frequencies... and > b) delete the extra line starting with Depolar (U)... just after > Depolar (P) > I strongly recommend to save a copy of your outpu before any change :-) :) Thanx for this analysis. Can you send an example file so that we can test the Reader? > For programers: I think just little changes need to be done for jmol to > display G03 outputs: > 1) To display the structure: > After the long authors list an obvious change is to look for the string > Gaussian 03 > 2) To animate Frequencies there are two things to be done: > a)It seems jmol looks for the string: Harmonic frequencies... and > then counts three lines down to read them, now it should count four > lines down. > b) It seems jmol reads the frequency and then counts 6 lines down > to read the normal coordinates and produce the animation, now it should > count 7 lines down. > > I hope this info is help for both users and programers... Yes, it is. Thank you very much. Egon |