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Re: [Jmol-users] MO numbers in NBO outputfile different from logfile?
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From: Robert H. <ha...@st...> - 2012-02-20 03:54:08
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a thought: when you are loading the GAMESS output, are you using FILTER "NBO" ? If you don't you get all the orbitals, and the NBO orbitals are after the others. On Sun, Feb 19, 2012 at 9:49 PM, Robert Hanson <ha...@st...> wrote: > please send a set of sample files to ha...@st... > > > On Sat, Feb 18, 2012 at 4:33 PM, Jörg Saßmannshausen < > j.s...@uc...> wrote: > >> Dear all, >> >> I was playing around with a relative 'new' feature of JMOL. I have found >> out >> tonight whilst I was struggling to get some NBO orbitals drawn that JMOL >> now >> can load the output files of the NBO5 program directly instead of loading >> the >> log-file of the calculation. That is great! >> >> However, I am a bit puzzled. If I am loading the log file of a GAMESS >> calculation and I issue: >> $ frame 1.2; isosurface t2 cutoff 0.05 mo 121 fill translucent 0.5 >> >> I get the correct orbital. So far, so good. >> However, if I am loading the nbo.31 file and issue the same command, I >> get a >> complete different orbital drawn. Somehow there seems to be no correlation >> between the orbital numbers in the log file and the ones in the nbo.31 - >> nbo.41 >> files. Is that the way one would expect it? How would I then find out >> which >> orbital number I need to supply when I want to use the nbo.31 - nbo.41 >> files? >> >> All the best from London! >> >> Jörg >> >> >> -- >> ************************************************************* >> Jörg Saßmannshausen >> University College London >> Department of Chemistry >> Gordon Street >> London >> WC1H 0AJ >> >> email: j.s...@uc... >> web: http://sassy.formativ.net >> >> Please avoid sending me Word or PowerPoint attachments. >> See http://www.gnu.org/philosophy/no-word-attachments.html >> >> >> ------------------------------------------------------------------------------ >> Virtualization & Cloud Management Using Capacity Planning >> Cloud computing makes use of virtualization - but cloud computing >> also focuses on allowing computing to be delivered as a service. >> http://www.accelacomm.com/jaw/sfnl/114/51521223/ >> _______________________________________________ >> Jmol-users mailing list >> Jmo...@li... >> https://lists.sourceforge.net/lists/listinfo/jmol-users >> > > > > -- > Robert M. Hanson > Professor of Chemistry > St. Olaf College > 1520 St. Olaf Ave. > Northfield, MN 55057 > http://www.stolaf.edu/people/hansonr > phone: 507-786-3107 > > > If nature does not answer first what we want, > it is better to take what answer we get. > > -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |