Electron Density

  • As an example, let us consider the complex KITGUP [Tetraqua-(tetraethylene glycol)-erbium], below:

    ccdc kitgup sparkle eletronic density

  • First draw and optimize the geometry of your complex following the instructions in Drawing Complexes. As an example, we provide the kitgup.mop.  You should now have the corresponding .aux file.
  • Let us now visualize the eletronic density around the complex. After completion of the calculation, open Gabedit and click on “Display Geometry/Orbitals/Density/Vibration” button. This will open a new window called “Gabedit: Orbitals/Density/Vibration”.
  • Right-click on the black screen and choose “Orbitals” > “Read geometries and orbitals from a Mopac aux file”. Find your .aux file and click on "Open” (for convenience, we provide kitgup.aux). If you prefer, close the "Orbitals" window.
  • Right click on the black window and choose “Density” > “Eletronic”.
    A new window “Calculation of molecular eletronic density grid”, will open.
    If you wish, you may increase the "Number of points" to improve image quality. However, a larger number of points will substantially take more CPU time to run. At first, leave the number of points at its default value of 65.
    Click on "OK".
  • Gabedit will start computing the eletronic density around the molecule. Be patient! The progress of the calculation can be checked on the left bottom part of the screen.
  • The eletronic density will drawn when the calculation ends, as in the example bellow:

    erbium eletronic density sparkle kitgup

  • Since the lanthanide ion is represented by a sparkle (without orbitals), it does not contribute to the electron density. Thus, there appears a vacancy in the middle of the density, where the sparkle is located.