Gaussian can produce natural orbitals instead of molecular orbitals in the log-file: just change "gfprint pop(full)" to "gfprint pop(full,NO)" in the keyline. Unfortunately the resulting log-file is not readable by Jmol because of two features: 1) instead of "Molecular Orbital Coefficients:" the log-file is now contain "Natural Orbital Coefficients:"; 2) the orbital population line (e.g. " O O O V V") is missing for natural orbitals because the population is given by the eigenvalues. I would suggest to modify Jmol code to be able to read natural orbitals because the latter are much more informative than molecular orbitals (except the case when they are identical).
------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users

