Hatuey, There is no need for the CUBE file -- Jmol reads the MO coefficients directly from the output. Just make sure you use the gfprint option in your calculation.
Hatuey wrote: > Hi all, > > I am using JMol (11.5.25) to plot HOMO/LUMO surfaces from Gaussian > cube file. To do that, I first load the log file (to load the > structure) and then, using the isosurface command, load the cube file. > > The problem is that the structure is aligned almost 90 degree with the > surface. > Gaussian output is parsed by Jmol to include multiple models. Generally it is the second model that is associated with the MOs, so perhaps just using model 1.2 will do the trick. But, really, there is no need for CUBE files for molecular orbitals. Bob > Is this a problem of the generated cube file or a JMol problem? > > Regards, > > Hatuey > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >This SF.net email is sponsored by the 2008 JavaOne(SM) Conference >Register now and save $200. Hurry, offer ends at 11:59 p.m., >Monday, April 7! Use priority code J8TLD2. >http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson 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 ------------------------------------------------------------------------- This SF.net email is sponsored by the 2008 JavaOne(SM) Conference Register now and save $200. Hurry, offer ends at 11:59 p.m., Monday, April 7! Use priority code J8TLD2. http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
