Electronic properties of isolated molecules

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Prev:LabQSM#Lecture 2: DFT simulations of Molecules

Exercise1

Guanine1.png
Guanine2.png

Structural relaxation of the Guanine molecule

  • Use a molecular builder to find the initial molecular structure. (Avogadro)
  • Classical Force Field Relaxation (using a built-in engine)
  • Quantum Mechanics Relaxation refinement (Quantum ESPRESSO) (thr=10^-3)
  • Use the xcrysden software to visualize the relaxation path.

Solution

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