Comments on: Plotting electronic orbitals using Mathematica

By: William Duhe

William Duhe — Sat, 12 Jul 2014 16:23:55 +0000

How would I go about counting the amount of lobes in the graphics you produce? Also perhaps the average size of the lobes / the localization of the lobes?

Thanks ahead of time.

Best wishes, Duhe

By: max

max — Wed, 15 Jan 2014 18:08:46 +0000

Thanks Jason. Good basis for a tool I'm writing.

By: Jason B

Jason B — Wed, 09 Oct 2013 23:28:03 +0000

Thanks for the help Alexey. I edited the post to be more clear.

By: Alexey Popkov

Alexey Popkov — Fri, 04 Oct 2013 07:57:07 +0000

Thank you, now it works. Very impressive! BTW, the file should be placed somewhere in $Path and $UserBaseDirectory with $BaseDirectory by default are not included in $Path. By default $HomeDirectory is included, so it would be better to recommend users to place the file in this directory.

By: Jason B

Jason B — Mon, 30 Sep 2013 03:22:55 +0000

Alexey, my apologies. The blog here keeps renaming my gzip archive, which then somehow renames the file inside the archive. So basically the extracted file doesn't have the right filename. I'm very unfamiliar with the gzip format. I first tried to just upload the cube file in its uncompressed form, but the site has a size limit on uploads.

So I just fixed the link so that it points directly to the .cube file in my Dropbox folder. Let me know if you can make it work now.

By: Alexey Popkov

Alexey Popkov — Sun, 29 Sep 2013 15:55:38 +0000

I tried to import the "cys-MO35cube" file extracted from the archive and placed in $UserBaseDirectory using the {cubedata,xg,yg,zg,xyz,header}= ReadCube["cys-MO35.cube"]; command and {cubedata,xg,yg,zg,xyz,header}= ReadCube["cys-MO35cube"]; command but it fails. I am using MMa 8.0.4 under Win 7 x64. How it is supposed to work?

By: Jason B

Jason B — Sat, 28 Sep 2013 19:32:51 +0000

To anyone trying to work the example, for now you have to extract the archive yoursef, as Mathematica won't extract it properly.

By: rcollyer

rcollyer — Fri, 27 Sep 2013 19:42:16 +0000

I never used Guassian, but Wien2k was my mainstay. I never considered posting the stuff I used for generating plots from it, though. Nice.