Electronic properties of isolated molecules: Difference between revisions
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Revision as of 10:35, 18 March 2021
Prev: LabQSM#Lecture 2:
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.