IboView -- A program for chemical analysis

IboView
IboView is a program for analyzing molecular electronic structure, based on Intrinsic Atomic Orbitals (IAOs). IboView's main features include:

  • Visualization of electronic structure from first-principles DFT, in terms of intuitive concepts (partial charges, bond orders, bond orbitals)---even in systems with complex or unusual bonding.

  • Publication quality graphics, very fast visualizations, and a simple user interface

  • Import of wave functions from Molpro, Orca, Molcas, and Turbomole. IboView can also compute simple Kohn-Sham wave functions by itself, using the embedded MicroScf program. Additionally, IboView can be used as a plain orbital viewer if advanced analysis features are not required.

  • Visualization of electronic structure changes along reaction paths. Using the techniques described Electron flow in reaction mechanisms---revealed from first principles and implemented in IboView, curly arrow reaction mechanisms can be determined directly from first principles!

IboView is developed by the Gerald Knizia group (initially at Universit├Ąt Stuttgart, now at the Pennsylvania State University).

Updates:

  • IboView v20211019 is made available (windows + linux version). This is a pre-release version of IboView 2021, with many improved features and import support, but some remaining known problems (see included documentation). In particular, support for Orca and Turbomole is improved --- IboView can call the corresponding converters automatically, so that .gbw files and control files can be loaded directly.