[Chimera-users] << Plotting Gaussian MO >>

[Thomas Goddard]

Hi Hatuey,

   If you open a Gaussian cube file containing more than one orbital 
Chimera should open a separate volume for each orbital.  Chimera 
determines whether the file contains multiple orbitals by looking for a 
negative atom count in the first field of the third line (weird format) 
then after the lines that list the atom coordinates there is a single 
line that names each of the orbitals.  Below is a single orbital 
example.  You can look at your cub file in a text editor and see if it 
matches this format.  If it does but doesn't display correctly then I 
can look at the file if you can put it on the web.

	Tom

Example cube file: 

 

azurin 1JZF 

SCF Molecular Orbitals 

-141  -22.336829  -16.222711  -12.353810 

   95    0.436104    0.000000    0.000000 

   83    0.000000    0.436104    0.000000 

   65    0.000000    0.000000    0.436104 

    1    1.000000   12.122777   -2.902144   -5.146283 

    6    6.000000   12.104072   -2.113008   -3.229603 

    ... (removed additional 138 atom lines) 

    1    1.000000   12.112141   -5.890766   -0.172029 

    1 1515 

-1.84745E-19 -2.68150E-19 -3.85426E-19 -5.51630E-19 -7.94108E-19 
-1.16861E-18
-1.79519E-18 -2.93148E-18 -5.10836E-18 -9.35382E-18 -1.75136E-17 
-3.26273E-17
... (removed 86734 additional lines containing density values)