Jorg, I'm pretty sure the problem is that we haven't included reading occupation numbers into the GAMESS reader yet. I keep meaning to work on that, but it hasn't been a high priority. GAMESS doesn't specify occupation numbers, just the total number of electrons in most of its calculations, so we will have to do a little counting... I always do that manually and want my students to think about it, which is part of why I haven't pushed to get it done.
Jonathan On Nov 15, 2011, at 9:03 AM, [email protected] wrote: > From: J?rg Sa?mannshausen <[email protected]> > Subject: [Jmol-users] MO HOMO problem with GAMESS output > To: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset="iso-8859-15" > > 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 > > J?rg > > -- > ************************************************************* > J?rg Sa?mannshausen > 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 Dr. Jonathan H. Gutow Chemistry Department [email protected] UW-Oshkosh Office:920-424-1326 800 Algoma Boulevard FAX:920-424-2042 Oshkosh, WI 54901 http://www.uwosh.edu/facstaff/gutow ------------------------------------------------------------------------------ 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
