Feb 15

IboView released — first public version

Do you do research in/with theoretical chemistry? Have you been thinking “Well, quantum chemistry is a great science, but you know what is missing? *Really* shiny orbitals.”? Then you can be helped! Behold the first public release of IboView (http://www.iboview.org).reme8-dianion

Of course, the program’s main point is not making pretty orbital plots (although it is really good at this). Its main point is to make the recently introduced IAO/IBO methodology accessible to a broader community, especially with regards to its extension for tracing reaction mechanisms, described in the upcoming article G Knizia & JEMN Klein — “Electron flow in reaction mechanisms — revealed from first principles”. These techniques allow for a simple and straight-forward interpretation of first-principles electronic structure in terms of classical bonding concepts, like covalent bonds and curly arrows (more on that once the article comes online). And this works despite IAOs/IBOs being constructed in an almost completely non-empirical fashion.

If you like, try it out. IboView is released in a source version for linux, and a source/binary version for Windows 64bit. IboView can also do simple electronic structure calculations by itself for a quick visualization of what the bonding in molecule looks like. More complex wave functions can be imported from Molpro or Turbomole, with support for other software to come.

— cgk

Feb 15

Hello, Everyone! New Site Launched.

One of the boons of starting a new research group is that you get to set up a group homepage. With colors and pictures \o/. Only… how do you do it? Traditional raw HTML and CSS? Or blog style? I decided to give WordPress a try, not the least because it is already set up by the nice people at ITS at Penn State. Yes, I am a blogger now! We will see how it goes. Until this page is populated, I would also like to point to http://www.theochem.uni-stuttgart.de/~knizia/, which still contains information not moved yet—including the source code to various software I developed over the years. Over time things will hopefully become available here, once I find more time and… figure out how to upload files.

Isn’t it great how technology simplifies everything? 8)

– cgk

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