Analysis of the electron density

Different chemical problems are studied through analysis of the electro density. We have developed our own software (DensToolKit) for this task. DensToolKit is still under development. Currently, we distribute DensToolKit under a GPL-V2 license, i.e. DensToolKit is a free (gratis) software.

Further details can be found in the main page of DensToolKit's repo. We have successfully used DensToolKit in our own research (see publications page for details). See also our gallery for a few images generated using DensToolKit (which in turn uses gnuplot, povray and VMD for producing figures).

Currently DensToolKit evaluates many chemical indices, such as ELF, LOL, Kinetic energy densities, RoSE, NCI, etc. Also, it can determine the critical points of electron densities. In addition, other specialties are included such as electron densities in momentum space and the reduced density matrix of order 1.