Electronic properties of isolated molecules

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Prev:LabQSM#Lecture 2: DFT simulations of Molecules

Exercise1

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.

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