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From: Egon W. <eg...@sc...> - 2004-05-31 19:51:55
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Hi all, I've partly ported the MOPAC 97/2002 Reader from Jmol v9 to the v10 preseries. It includes reading of cartesian coordinates, but not the vibrations yet. And I added reading partial atomic charges from the output files. CVS contains two 93 files, which work, but I have not been able to test it with files other than these two... So, I would like to get a few additional test files: - geometry optimization output from 97 and 2002 - vibration (IR) calculations for 93, 97 and 2002 Please only send files that can be redistributed along with Jmol. Egon |