[note: this message relates to the experimental prototype "Jmol 10.x" not the public release Jmol 10.2. See http://www.stolaf.edu/people/hansonr/jmol/test/proto/new.htm for details.]
Yes, I'm yelling. WHOOPING, actually. What do you know..... Jmol can now display accurate, CALCULATED atomic orbitals via the Schroedinger equation and based on Quantum numbers n, l, and m Effective nuclear charge Zeff Resolution factor (grid points per Angstrom) # px isosurface delete; isosurface orbital 2 1 1 6 10 phase; # pz isosurface delete; isosurface orbital 2 1 0 6 10 phase; # py isosurface delete; isosurface orbital 2 1 -1 6 10 sign yellow violet phase;slab 70;slab on # dxz isosurface delete; isosurface orbital 3 2 1 6 10 phase; # dyz isosurface delete; isosurface orbital 3 2 -1 6 10 phase; # dxy isosurface delete; isosurface orbital 3 2 -2 6 10 phase; # dx2-y2 isosurface delete; isosurface orbital 3 2 2 6 10 phase; # dz2 isosurface delete; isosurface orbital 3 2 0 6 10 phase; # f something or other isosurface delete; isosurface orbital 4 3 2 6 10 phase; limited only by your imagination and the quantum rules (oh, and you can't go TOO high -- no check for that yet; it will crash at about n=10). see http://www.stolaf.edu/people/hansonr/jmol/test/proto/isosurface.htm It turns out that since I had already done this coding in Visual Basic for ORBITAL.EXE, it was a fairly simple addition to isosurfaces; The syntax is certainly up for discussion. Right now it is: isosurface orbital [n] [m] [l] [Zeff] [ResFactor] followed, if desired, by either: sign [color_neg] [color_pos] phase or just the word "phase" to select default colors. Now we need to figure out how to place these where we want them. Right now they just go in at 0,0,0. Ideas? Bob Hanson ps: (Is there ANY chance we could just call this thing 11.0 or 12.0 or something and get it on the website as a downloadable package? I'm getting a bit tired of that disclaimer!) _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
