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

Reply via email to