depends upon the source of the CUBE file. If it is Gaussian, you should be
OK. Just add a number 1,2,3,etc., after the filename in the isosuface
command. If that does not work or the surface looks strangely duplicated,
please send me a link to the file or the first 100 lines so I can see the
header.
On Tue, Jul 23, 2013 at 4:47 PM, Susi Lehtola <
[email protected]> wrote:
> Hi,
>
>
> does JMol support cube files containing many orbitals? If it does, how
> can one pick the right isosurface..?
>
> For now I've used the following commands for a cube file only
> containing a single orbital
>
> load orb.cube
> isosurface pos 0.02 "orb.cube" color blue
> isosurface neg -0.02 "orb.cube" color red
> --
> ---------------------------------------------------------------
> Mr. Susi Lehtola, PhD Postdoctoral researcher
> [email protected] Department of Applied Physics
> http://www.helsinki.fi/~jzlehtol Aalto University
> Finland
> ---------------------------------------------------------------
> Susi Lehtola, FT Tutkijatohtori
> [email protected] Fysiikan laitos
> http://www.helsinki.fi/~jzlehtol Aalto-yliopisto
> ---------------------------------------------------------------
>
>
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--
Robert M. Hanson
Larson-Anderson 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
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