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Energy Decomposition Analysis (EDA)

We're going to build a vanadocene sandwich, in a nearly idealized D5h structure, similar to ferrocene.

  1. Construct the sandwich in AMSinput by clicking on the benzene at the bottom, and then select [Metal complexes]:[Sandwiches]:[Ferrocene Sandwich] and click to create it
  2. Select the metal, [Right-Click] and select [Change Atom Type]: change it to vanadium
  3. Choose the following setup:
    • Unrestricted: [Yes]
    • Spin polarization: 3.0
    • XC functional: OPBE (GGA)
    • Relativity: Scalar
    • Basis set: TZP
    • Frozen core: Small
    • Numerical quality: Good
  4. Make it C2v symmetric by changing one V-Xx-C angle to 95° at top ring, and the same for bottom ring
  5. Enforce C2v symmetry by clicking the [☆] at the bottom
  6. (optional) First, optimize the structure
  7. Go to [Model]:[Regions]
  8. Select the metal, and click on the [+] sign
  9. Select the two rings, and click again on [+]
  10. Go to [Multilevel]:[Fragments], and select [Use fragments]:[Yes]
  11. Make sure that [Check charge and spin] is also set to [Yes]
  12. For the metal fragment, set [Charge] to +2, [Spin] to 3
  13. For the rings fragment, set [Charge] to -2
  14. Save
  15. Run

Analysis

  1. Once the job has run, go to [SCM]:[Levels], to see how the molecular orbitals of the two fragments are combined into the MOs of the sandwich compound
  2. Go to [SCM]:[Output] to see the output, and then go to [Properties]:[Bonding Energy Decomposition] to inspect the bonding energy (-725.9 kcal·mol-1), and its components (which you can compare with the reference data from ICA 2007)

Further reading

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