Apr 15

IboView v20150424 released

IboView icon

linux and Windows 64 versions of IboView v20150424 were just released at www.iboview.org. Improvements include:

  • Support for importing wave functions from Orca and Molcas; Fixes for import from Turbomole (thanks to Arne Wagner, Kjell Jorner, and Thomas Driant for reporting problems and providing example files)
  • Various user-interface improvements (e.g., the program now remembers how large windows were, which improves handling on high-resolution displays)
  • Fixed some data alignment issues which could cause crashes if compiled with g++ 4.9.x
  • Properties of elements and atoms (e.g., colors, size, covalent radius) can now be changed via scripts.

If you have comments or suggestions for IboView: Do not hesitate to contact me!

— cgk

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

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