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I've been given the task to calculate the energy of the lowest unoccupied molecular orbital (eLUMO) using Spartan but I'm not really familiar with the said software, can anyone tell me a bit of an overview of how and where I can download and install? I'm using a windows-operated device.

If you also know video tutorials (I'm trying to find some on my own as well) that could teach me how to download, it's very much appreciated. Thank you!

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  • $\begingroup$ Googling "spartan software" gives store.wavefun.com/Spartan_Software_s/12.htm as the first link. Is this what you want? But you are probably better asking this in the "Matter modelling" group - I won't be surprised if this is migrated. $\endgroup$
    – Ian Bush
    Jan 22 at 12:21
  • $\begingroup$ @IanBush Yes I am referring to that software indeed. I was trying to look for a way to maybe acquire the software without having to buy it (or can do on a lower price) since it's a bit pricey on my end, I apologize... $\endgroup$
    – Ellie
    Jan 22 at 12:28
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    $\begingroup$ An assignment shouldn't make you buy a piece of software. That would be downright ridiculous. If that is what you are really expected to do, I would put in a complaint. Does your institution have a license (so you can use the software on a departmental PC) or can you just use some other software that is actually free, such as Orca? $\endgroup$
    – orthocresol
    Jan 22 at 12:30
  • $\begingroup$ As a software developer I would very much appreciate it if you pay so development can continue - my effort doesn't come for nothing. Your institution may have some special deal, that is the direction in which I would look. $\endgroup$
    – Ian Bush
    Jan 22 at 12:31
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    $\begingroup$ @Ellie are you open to calculating eLUMO with other open source tools such as Python? If yes I can post an answer. $\endgroup$
    – Vandan Revanur
    Feb 23 at 20:47

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If it is for an assignment, then students ideally must not be expected to pay $50 to obtain the software for themselves just to complete an assignment.

Best Case Scenario

The University will usually have a license for the said software. You could possibly request and urge your professor to get a license. Here are the pricing details on the Spartan page.

Once you have a university license, you can use the university license server when prompted for the name of the Spartan license server.

Here are detailed instructions for a student of University of California San Diego (UCSD). So you can follow the instructions and change as per your university license server.

Worst Case Scenario:

In the worst case, that you are still expected to purchase this software, and you are not in a position to buy it, then you can utilise other alternative free open source tools such as Python to do this:

Here is an article which clearly explains how to calculate eLumo and eHomo using various python libraries. Both are free and open source.

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  • $\begingroup$ Minor quibble, the article you listed actually uses pyscf as the qm driver to calculate LUMO energies, just rdkit and python alone won't do the job. $\endgroup$
    – S R Maiti
    Mar 18 at 11:55
  • $\begingroup$ I now removed the reference to rdkit and mentioned it as various python libraries. Hope that helps. $\endgroup$
    – Vandan Revanur
    Mar 18 at 12:00

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