Thanks Jennifer. I’ve been doing some reading at the WaveFunction site. It
looks like the App’s Spartan Properties Database subset is 6000 molecules. If
the sketcher is used properly, you can pack the following into the saved
(emailed - go figure) spartan file:
1) The three basic charges in a spartan file - ESP Mulliken Natural
2) IR Data
3) NMR C13 Data
4) Not sure about H1 NMR: You can display, but I don’t think it’s in the file.
5) MO Data
6) A mess of other data! Just now picking through it.
While not a research database, it’s just great for a model kit editable
exercise sheet we are working on.
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Jul 25, 2017, at 5:47 PM, Jennifer L. Muzyka <jennifer.muz...@centre.edu>
> wrote:
>
> 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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