iSpartan doesn't do any calculations. It looks up data somewhere and only works
for the 50k included molecules. I'm not sure if all the data is included in the
app or maybe it looks up stuff online.
I am not familiar with the file formats Spartan is using these days.
Jennifer
Sent from my iPhone
On Jul 25, 2017, at 4:20 PM, Otis Rothenberger
<osrot...@chemagic.org<mailto:osrot...@chemagic.org>> wrote:
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<mailto:o...@chemagic.org>
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