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: [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 ------------------------------------------------------------------------------ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
