On 07. 07. 15 20:59, Robert Hanson wrote: > MO 24 in Co_ just has a very tight cutoff. So the default 0.05 is too > large. You can see a bit of it with 0.03. > > I'm not seeing the problem with CuZ. Maybe the same. Also, since Jmol does > not include G orbitals, anything that is pure G will not show up. But then > you would see the integrated density far from 1.000. To see that issue > > set debug > > prior to the MO command, then inspect the Java console: > >
Hi, Bob ! Many thanks for your kind reply and your explanation. There is no bug indeed. I was confused by the fact that no information are being displayed. It is now clear that I should pay attention to the value of the cutoff. A side question: I could enable the display of the java console and called it from a terminal with the jconsole command. Then I connected to the jmol 'instance': various tabs are shown (Overview, Memory, Threads, Classes, VM Summary, MBeans), but I cannot locate the place where the jmol log goes. Could you please tell me where to look at? Again many thanks for your help and time :) All the best, Max ------------------------------------------------------------------------------ Don't Limit Your Business. Reach for the Cloud. GigeNET's Cloud Solutions provide you with the tools and support that you need to offload your IT needs and focus on growing your business. Configured For All Businesses. Start Your Cloud Today. https://www.gigenetcloud.com/ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
