Einar, look in
<http://svn.sourceforge.net/viewcvs.cgi/jmol/trunk/Jmol/src/org/jmol/adapter/smarter/CubeReader.java>
and
<http://svn.sourceforge.net/viewcvs.cgi/jmol/trunk/Jmol/src/org/jmol/viewer/Isosurface.java>
It's all explained there nicely by Miguel, and there are several links
there.
also see
http://astronomy.swin.edu.au/~pbourke/dataformats/cube/
But I think there is wrong information there.
(coordinates are not in Angstroms even if atom number is positive)
http://www.molpro.net/info/current//doc/manual/node401.html
I'm just now working on this, too, by the way. Later this afternoon
I'll release modifications that allow reading of any of the orbitals
in a file, not just the first one.
Are you on the Jmol-developers list? I'm replying to that list as well.
Bob
Einar Coutin wrote:
Hi again.
Can someone please tell me where is the isosurface information located
within the .cube files, i plan on building my own for use as orbitals on
other molecules as separate files.
I checked some .cube files like ch3cl-density.cub.gz and
o2h2_1_04.cube.gz ,
all i see are 6 fields, frist in continuum and the following 5 with a
separatin row each 9 rows.
Maybe a tutorial is in order, i'll be glad to contribute.
Thank you
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
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