Bob et al,
It's been a while since I used spartan, but in the past you had to go
through a process of "applying" the partial charges to actually create an
atom/charge table in the spartan file.
Recently, I received a spartan file from a user that had all the 3 spartan
charges types and charges, but no charge "application" table. At first I
thought that the user had simply forgotten to check the old print charge
check box before saving the file, but now I'm wondering if there is a new
spartan format.
For $20, I picked up a WaveFunction Spartan iPad app - ispartan. It's
pretty neat, and it's a quick way to generate spartan files with charge and
mo info. The files, however, are like the one that the user sent to me.
Again, I'm wondering if this is the new spartan format. Bob, I'll send you
a direct email with a spartan file for propanol generated with this app.
Jmol loads this file, but it is not currently loading charge info. While it
does not look like there is enough mo info to plot homo/lumo, it does look
like the charges should be Jmol readable.
What do you think? Attachment coming via direct mail.
Otis
--
Otis Rothenberger
o...@chemagic.org
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