Source code:GitHub The package visualizes the output from other computational chemistry software like Cfour, Gaussian and calculates the difference of electron density.
A pptx slide gives all the workflow and technical details about the package. The source code and the examples are also available on GitHub.
The electron density difference plot of Cyclopropanes(C3H6) is useful when comparing accuracy of two levels of basis set, the 6-31g basis set and more accurate 6-31g**. The left figure plot it in 3D graphics and the right one plot it in heatmap.
These electron density difference plot ethylene and Au with H cases. Due to the speciality of the electron structures and effects, advanced calculation methods show significant different in certain areas. It provides insight to computational chemists to what extend error can be corrected.
This figure show how different molecules' electron density changed when surrounded by noble gas for certain method.
