Click on a link below to see what it does. You can also type a command in the box below the model to see its effect. The script run in this case was "ch2o_homo.mo";moveto 1.0 963 -268 18 43.7;mo cutoff 0.008;mo translucent;mo 1.
This page can be used to experiment with the 10.x prototype. Comments? Suggestions? Bob Hanson
10.x.25 introduces a simple command that you can use to explore the molecular orbitals contained in a variety of file types. (New types added upon request.) The command allows for changing the cutoff value as well as the resolution of the surface, the colors, and the transparency. In addition, a plane can be specified, allowing for a slice through the orbital to be depicted.
The isosurface command provides more flexibility than the MO command and should be used if you want to manipulate the phased sections of the MO independently. The key is to indicate the cutoff with an explicit "+" or "-" sign.
Wavefunction's Spartan native binary .spartan files can be read by Jmol starting with 10.x.22. These files are standard Compound Document file format (same as some versions of Microsoft Word and Excel, and OpenOffice files.) Jmol can read atoms, bonds, molecular orbitals, vibrational modes, charges, dipole moments, and a variety of other properties contained in these files.
adjust the title format using mo TITLEFORMAT. Optional variable parameters include %E (energy), %F (filename), %I (MO number), %M (Model number), %N (total number of MOs), %O (occupancy), %S (symmetry), and %U (energy units). Two special characters, "|" and "?", allow for additional formatting. "|" indicates a line break. "?" specifically at the beginning of a line indicates that if no data is present in the file that would be replaced on this line, then omit this line. The default format is "%F|Model %M MO %I/%N|Energy = %E %U|?Symmetry = %S|?Occupancy = %O"
