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From: Marco Zimmer-De I. <mar...@gm...> - 2010-10-04 17:19:39
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Hello all, As far as I understand it, Jmol should be able to display molecular orbitals from the output of a GAMESS(US) calculation (.log file). I have tried a number of different calculations (DFT geometry optimizations, energy caluclations, freuqency analysis) and when I open these files in Jmol, the "Molecular Orbitals" part of the menu is greyed out. I also took the examples from the Jmol wiki page and tried those and I get the same thing. How can I visualize molecular obritals? Why is this section greyed out? I am using Jmol 12.0.10. Thanks, Marco |