OK, this is cool. I bet you have never seen anything like this! (Jmol
12.1.48)
http://chemapps.stolaf.edu/jmol/docs/examples-12/new.htm?topic=70
see http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
Bob
On Sun, May 15, 2011 at 8:06 AM, Robert Hanson <[email protected]> wrote:
> cool orbitals, both atomic and molecular, similar to those produced by
> orbital.exe [http://stolaf.edu/people/hansonr/orbital] see
> http://chemapps.stolaf.edu/jmol/docs/examples-12/new.htm
>
> Thank you Pshemak Maslak for the suggestion!
>
> version=12.1.47
>
> # new feature: MO POINTS npts seed -- displays MOs as pointilist objects
> # load c6h6.smol
> # mo points 5000
> # mo homo
> # mo points 3000 13 # optional random number seed reproduces previous
> results
> #
> # new feature: isosurface atomicOrbital n l m [zeff] [ POINTS npts seed]
> # allows Monte Carlo type orbital display
> # (see http://stolaf.edu/people/hansonr/orbital), e.g.:
> #
> # isosurface phase atomicOrbital 3 2 1 POINTS 5000
> #
> # optional random number seed reproduces previous results
> #
> # new feature: contoured planes and 3D objects can be remapped and
> recontoured using ISOSURFACE MAP
> #
> # new feature: set dotScale applies to isosurface points in pointilist
> objects
> #
> # new feature: SCALE parameter implemented for atomic orbitals.
> #
> # bug fix: remapping of a contoured isosurface fails
> # bug fix: user-defined @ atom sets should be saved in state
> # bug fix: defined @ atom sets not indicating changes when models are
> deleted
> # bug fix: parameter setting of Jmol integer parameters with float values
> may not set variables
> # example: set dotScale 3.0 seems to set the (integer) variable, but
> there is no effect. (not fixed in 12.0)
> #
>
>
>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
> phone: 507-786-3107
>
>
> 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
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
------------------------------------------------------------------------------
Achieve unprecedented app performance and reliability
What every C/C++ and Fortran developer should know.
Learn how Intel has extended the reach of its next-generation tools
to help boost performance applications - inlcuding clusters.
http://p.sf.net/sfu/intel-dev2devmay
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
