Infrared Lanthanide Spectroscopy Software
- To perform this task you will need the following softwares: MOPAC2009, Gabedit and a text editor of your preference (Notepad, Textpad, etc.).
- This tutorial uses version 2.2.8 of GABEDIT. If you installed a different version of GABEDIT, the commands you will have to use may differ from the ones appearing below.
- As an example, let us consider the complex HANBIH [Triaqua-(pentaethyleneglycol)-europium], below:
- First draw and optimize the geometry of your complex following the instructions in Drawing Complexes. You should now have the corresponding .out and .arc files. As an example, we provide the hanbih.mop.
- Convert the .arc file, hanbih.arc, generated by MOPAC2009 into the optimized .mop file using your favorite text editor: open the .arc file and save it with another name with the .mop extension. Find the line which reads “FINAL GEOMETRY OBTAINED” and remove everything above and including this line.
- Replace the keywords GNORM=0.25 and BFGS by the keywords AUX and FORCE.
- Save the file as a .mop file with another name. For convenience we provide hanbih_opt.mop.
- Run this new .mop file in MOPAC2009.
- If you run into any problems, please review the warning in the bottom part of the tutorial Drawing Complexes.
- After completion of the calculation, open the 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 the option “Animation” in the menu that appears. Select the option “Vibration” in the sub-menu.
- In the window called “Vibration” go to the “File” menu, and then go to the option “Read”. Select the option “Read a MOPAC aux file”. Find your .aux file and click on “Open” (for convenience, we provide hanbih_opt.aux).
- In the window called “Vibration”, go to the “Tools” menu and select the option “Draw IR Spectrum”.
- A new window will open with the infrared spectrum of your lanthanide complex, as shown below:
- To adjust the intensity scale so that the spectrum does not appear chopped, choose the option “Set ymax=1”.
- To save the infrared spectrum right click on it, choose the option “Screen Capture” and save it in the PNG format. Your .png file should now look like this one:
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