Looks to me that you need to use a .sparchive file, not .spartan, if you
want orbitals. The charge business is fixed; if you want to use Mulliken
charges, that can be done with
LOAD ... filter "charge=mulliken"
I've also just added
LOAD ... filter "natcharge"
just for you, Otis. ;)
Bob
On Wed, Jul 26, 2017 at 10:05 PM, Otis Rothenberger <osrot...@chemagic.org>
wrote:
> Bob,
>
> I decided to pull the charges out of the iSpartan files using Jmol's
> javascript getPropertyAsString with fileContent after the spartan file is
> loaded. This allows me to provide users with the ability to 3-way "toggle"
> MULCHARGES, ESPCHARGES, and NATCHARGES without reload of the model. The
> student user at Bradley is using this to study partial charges, so the
> "toggle" is a nice feature for her.
>
> The difference between my old spartan files and these new spartan files,
> iSpartan AND files from the latest version of "big" Spartan in use at
> Bradley University, is the number of spaces after the "PROP" markers!!! I
> made the old and new files compatible by parsing the files with regular
> expression splits.
>
> My next question with all of this is about MO data. I see now that what
> iSpartan is doing is providing limited MO data - HOMO, LUMO, and a few
> other MO's close to HOMO and LUMO.
>
> Here's a link to the text version of the iSpartan file for ethylene:
>
> http://chemagic.org/ethylene.txt
>
> Is there any chance of pulling HOMO and LOMO surfaces out to this file
> once it's loaded in Jmol via the aforementioned approach I used for charge?
>
> While the student at Bradley got me started on this, it seems to me that
> iSpartan is a very nice low budget way to access spartan files that might
> be of interest to my secondary school low budget users.
>
> Otis
>
> --
> Otis Rothenberger
> o...@chemagic.org
>
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--
Robert M. Hanson
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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