Einar Coutin wrote:
Hey, great example of what can be done with isosurfaces!!!. Actually I'm
more interested in creating my own orbital files, manually(with some
program), since I dont have GAUSSIAN, and they will be added to some
ball&stick models generated in SPARTAN 02.
I proposed the idea of creating some tutorial and Nicolas says is a good
idea to add it to the jmol wiki, expect your colaboration on this.
Another question, since i read Bob is working on it: Will there be support
for isosurfaces/vibration with SPARTAN 04 files? Or you'll just stick to
GAUSSIAN format...
Vibration is in. No problem. Just read the Spartan 04 SMOL file.
Please ask Wavefunction if we could have access to their isosurface
data format so we could build this into Jmol. It would be fabulous.
BTW if anyone knows how to port SPARTAN 02 to somethin
jmol can read directly with info besides, balls and sticks (vibration,
isosurfaces, reactions, etc)Or has any info on this or where to get the
info, it'll be mostly appreciated.
As I recall Spartan 02 file format is binary, right?
2006/5/23, Jonathan Gutow <[EMAIL PROTECTED]>:
>
>Jonathan wrote:
>
>> An example of the kind of page it generates may be seen at:
>> http://www.uwosh.edu/faculty_staff/gutow/Orbitals/Cl/Cl_AOs.html
>
>Jonathan,
>
>Your page looks very nice.
>
>On your page you offer to render orbitals as 'solid', 'mesh', or 'dots'.
>
>You may also want to consider offering 'translucent' as an option.
>
> isosurface neg1; color isosurface translucent;
> isosurface neg1; color isosurface opaque.
>
>Miguel
>
Miguel,
Thank you. I am glad you like the page.
I thought about using translucent, but found that it was only
useful if some of the surfaces where opaque and some translucent.
Unlike the mesh setting you cannot see translucent surfaces inside of
other translucent surfaces. You can see opaque surfaces inside of
translucent surfaces, but internal nodes are not visible with the
translucent surface setting.
Basically, it was a decision I made to keep the page simple
and make it so that even novice users would not get views that could
lead them to believe the orbitals do not fill the same space.
Jonathan
--
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Chemistry Department [EMAIL PROTECTED]
UW-Oshkosh Office:920-424-1326
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Oshkosh, WI 54901
http://www.uwosh.edu/faculty_staff/gutow/
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