From: Robert H. <ha...@st...> - 2013-07-24 11:41:06
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depends upon the source of the CUBE file. If it is Gaussian, you should be OK. Just add a number 1,2,3,etc., after the filename in the isosuface command. If that does not work or the surface looks strangely duplicated, please send me a link to the file or the first 100 lines so I can see the header. On Tue, Jul 23, 2013 at 4:47 PM, Susi Lehtola < sus...@al...> wrote: > Hi, > > > does JMol support cube files containing many orbitals? If it does, how > can one pick the right isosurface..? > > For now I've used the following commands for a cube file only > containing a single orbital > > load orb.cube > isosurface pos 0.02 "orb.cube" color blue > isosurface neg -0.02 "orb.cube" color red > -- > --------------------------------------------------------------- > Mr. Susi Lehtola, PhD Postdoctoral researcher > sus...@al... Department of Applied Physics > http://www.helsinki.fi/~jzlehtol Aalto University > Finland > --------------------------------------------------------------- > Susi Lehtola, FT Tutkijatohtori > sus...@al... Fysiikan laitos > http://www.helsinki.fi/~jzlehtol Aalto-yliopisto > --------------------------------------------------------------- > > > ------------------------------------------------------------------------------ > See everything from the browser to the database with AppDynamics > Get end-to-end visibility with application monitoring from AppDynamics > Isolate bottlenecks and diagnose root cause in seconds. > Start your free trial of AppDynamics Pro today! > http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- Robert M. Hanson Larson-Anderson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr 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 |