Dear all, I am having a problem with a GAMESS output when I want to draw the HOMO/LUMO orbitals. I stumbled over it by chance when I was looking into the HOMO/LUMO of a large molecule and the problem can be repeated with a smaller molecule like water. I have attached the URL of the logfile from the GAMESS calculation <http://sassy-design.de/tmp/water-SP.log.gz> as well as the pictures of the HOMO, generated that way: frame 1.1; isosurface cutoff 0.05 mo homo fill translucent 0.5 <http://sassy-design.de/tmp/homo.png> and mo 5, generated that way: frame 1.1; isosurface cutoff 0.05 mo 5 fill translucent 0.5 http://sassy-design.de/tmp/mo5.png
As the list does not really like email attachments (for good reasons), in brief: MO5 should be the HOMO and when you draw it that way: frame 1.1; isosurface cutoff 0.05 mo 5 fill translucent 0.5 you get the correct answer, i.e. that 'burger shaped' orbital with the two lobes being the bread and the molecule being the meat. :-) (see above link) However, using that command here: frame 1.1; isosurface cutoff 0.05 mo homo fill translucent 0.5 i.e. calling the HOMO directly, gives a different and wrong picture. It looks more like higher, unoccupied orbital to me. (see above link) I am using jmol-12.0.49. I also tried the version Bob suggested in his email from the 22 Jun 2011 with the same results. Anybody got any ideas? That seems to be a bug to me, at least with the GAMESS output. All the best from a foggy London Jörg -- ************************************************************* Jörg Saßmannshausen University College London Department of Chemistry Gordon Street London WC1H 0AJ email: [email protected] web: http://sassy.formativ.net Please avoid sending me Word or PowerPoint attachments. See http://www.gnu.org/philosophy/no-word-attachments.html ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
